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119691-06-4 molecular structure
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N-[(2S,3R)-2-hydroxynonan-3-yl]-4-nitrobenzamide

ChemBase ID: 175189
Molecular Formular: C16H24N2O4
Molecular Mass: 308.37276
Monoisotopic Mass: 308.17360726
SMILES and InChIs

SMILES:
CCCCCC[C@H]([C@H](C)O)NC(=O)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
CCCCCC[C@H]([C@@H](O)C)NC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C16H24N2O4/c1-3-4-5-6-7-15(12(2)19)17-16(20)13-8-10-14(11-9-13)18(21)22/h8-12,15,19H,3-7H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
InChIKey:
FYPCGBQHFCQEEE-SWLSCSKDSA-N

Cite this record

CBID:175189 http://www.chembase.cn/molecule-175189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R)-2-hydroxynonan-3-yl]-4-nitrobenzamide
IUPAC Traditional name
N-[(2S,3R)-2-hydroxynonan-3-yl]-4-nitrobenzamide
Synonyms
rel-N-[(1R)-1-[(1S)-1-Hydroxyethyl]heptyl]-4-nitrobenzamide
rac erythro-3-(4-Nitrobenzamido)nonan-2-ol
CAS Number
119691-06-4
PubChem SID
164231099
PubChem CID
14146835

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N492780 external link Add to cart
PubChem 14146835 external link
Data Source Data ID Price
TRC
N492780 external link Add to cart Please log in.
Data Source Data ID
PubChem 14146835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.895555  H Acceptors
H Donor LogD (pH = 5.5) 3.4313908 
LogD (pH = 7.4) 3.4313912  Log P 3.4313915 
Molar Refractivity 85.4157 cm3 Polarizability 32.23875 Å3
Polar Surface Area 95.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloromethane expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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