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386715-44-2 molecular structure
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3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid

ChemBase ID: 10140
Molecular Formular: C15H13NO3
Molecular Mass: 255.26862
Monoisotopic Mass: 255.08954328
SMILES and InChIs

SMILES:
c1cc2c3c(c1)cc(c(=O)n3CCC2)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/c1cc2cccc3c2n(c1=O)CCC3
InChI:
InChI=1S/C15H13NO3/c17-13(18)7-6-12-9-11-4-1-3-10-5-2-8-16(14(10)11)15(12)19/h1,3-4,6-7,9H,2,5,8H2,(H,17,18)/b7-6+
InChIKey:
JXLXOIXOMHOAGJ-VOTSOKGWSA-N

Cite this record

CBID:10140 http://www.chembase.cn/molecule-10140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid
(2E)-3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid
(2E)-3-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid
IUPAC Traditional name
3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid
(2E)-3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid
(2E)-3-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid
Synonyms
(2E)-3-(5-Oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-6-yl)acrylic acid
3-(2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizin-6-yl)-(2E)-propenoic acid
(E)-3-(3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinolin-2-yl)acrylic acid
CAS Number
386715-44-2
MDL Number
MFCD01567779
PubChem SID
160973447
PubChem CID
5702810

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.321402  H Acceptors
H Donor LogD (pH = 5.5) 0.7033788 
LogD (pH = 7.4) -1.0393863  Log P 1.9079351 
Molar Refractivity 72.6235 cm3 Polarizability 26.742714 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>255°C(dec) expand Show data source
>255(dec.)°C expand Show data source
Storage Warning
Flammable expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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