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872141-24-7 molecular structure
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1,3-dimethyl 2-(3-fluoro-2-nitrophenyl)propanedioate

ChemBase ID: 290222
Molecular Formular: C11H10FNO6
Molecular Mass: 271.1986032
Monoisotopic Mass: 271.04921527
SMILES and InChIs

SMILES:
O=C(OC)C(c1cccc(F)c1[N+](=O)[O-])C(=O)OC
Canonical SMILES:
COC(=O)C(c1cccc(c1[N+](=O)[O-])F)C(=O)OC
InChI:
InChI=1S/C11H10FNO6/c1-18-10(14)8(11(15)19-2)6-4-3-5-7(12)9(6)13(16)17/h3-5,8H,1-2H3
InChIKey:
OGJCUSFTJIEQRF-UHFFFAOYSA-N

Cite this record

CBID:290222 http://www.chembase.cn/molecule-290222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl 2-(3-fluoro-2-nitrophenyl)propanedioate
IUPAC Traditional name
1,3-dimethyl 2-(3-fluoro-2-nitrophenyl)propanedioate
Synonyms
Dimethyl 2-(3-fluoro-2-nitrophenyl)malonate
CAS Number
872141-24-7
PubChem SID
180675753
PubChem CID
24824212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228957 Please log in.
Data Source Data ID
PubChem 24824212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.725696  H Acceptors
H Donor LogD (pH = 5.5) 1.7198892 
LogD (pH = 7.4) 1.7001143  Log P 1.7201473 
Molar Refractivity 59.7324 cm3 Polarizability 22.914644 Å3
Polar Surface Area 95.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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