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MFCD00269328 molecular structure
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2-[5-(4-nitrophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

ChemBase ID: 91085
Molecular Formular: C9H7N5O4
Molecular Mass: 249.18298
Monoisotopic Mass: 249.04980373
SMILES and InChIs

SMILES:
n1(nc(c2ccc(cc2)[N+](=O)[O-])nn1)CC(=O)O
Canonical SMILES:
OC(=O)Cn1nnc(n1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H7N5O4/c15-8(16)5-13-11-9(10-12-13)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2,(H,15,16)
InChIKey:
PUGVGINCJMNNBG-UHFFFAOYSA-N

Cite this record

CBID:91085 http://www.chembase.cn/molecule-91085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(4-nitrophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
IUPAC Traditional name
[5-(4-nitrophenyl)-1,2,3,4-tetrazol-2-yl]acetic acid
Synonyms
5-(4-Nitrophenyl)-2H-tetrazole-2-acetic acid
MDL Number
MFCD00269328
PubChem SID
162077789
PubChem CID
866057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6541 external link Add to cart Please log in.
Data Source Data ID
PubChem 866057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0017273  H Acceptors
H Donor LogD (pH = 5.5) -0.79512113 
LogD (pH = 7.4) -1.8572837  Log P 1.6707929 
Molar Refractivity 82.0455 cm3 Polarizability 21.922018 Å3
Polar Surface Area 126.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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