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617-10-7 molecular structure
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2-[(3-nitrophenyl)formamido]acetic acid

ChemBase ID: 228288
Molecular Formular: C9H8N2O5
Molecular Mass: 224.17022
Monoisotopic Mass: 224.04332137
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)NCC(=O)O)ccc1)[O-]
Canonical SMILES:
OC(=O)CNC(=O)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-2-1-3-7(4-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
InChIKey:
GSVGZXWNWOCWGJ-UHFFFAOYSA-N

Cite this record

CBID:228288 http://www.chembase.cn/molecule-228288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-nitrophenyl)formamido]acetic acid
IUPAC Traditional name
glycine, N-(3-nitrobenzoyl)-
Synonyms
(3-Nitro-benzoylamino)-acetic acid
CAS Number
617-10-7
MDL Number
MFCD00024503
PubChem SID
164284198
PubChem CID
94858

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00089 external link Add to cart Please log in.
Data Source Data ID
PubChem 94858 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5812943  H Acceptors
H Donor LogD (pH = 5.5) -2.3585477 
LogD (pH = 7.4) -3.0421884  Log P 0.46552968 
Molar Refractivity 53.4424 cm3 Polarizability 19.44263 Å3
Polar Surface Area 112.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
90 - 92°C expand Show data source
Hydrophobicity(logP)
0.829 expand Show data source
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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