2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid

C12H10N6O2 — CID 169346937

IUPAC2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
SMILESN#CC(=CNc1ccc(CC(=O)O)cc1)c1nn[nH]n1
InChIInChI=1S/C12H10N6O2/c13-6-9(12-15-17-18-16-12)7-14-10-3-1-8(2-4-10)5-11(19)20/h1-4,7,14H,5H2,(H,19,20)(H,15,16,17,18)
InChIKeyAOTCVAVJBFTVAU-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.80
Rot. Bonds5

About 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid

2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid (PubChem CID 169346937) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
PubChem CID169346937
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
SMILESN#CC(=CNc1ccc(CC(=O)O)cc1)c1nn[nH]n1
InChIInChI=1S/C12H10N6O2/c13-6-9(12-15-17-18-16-12)7-14-10-3-1-8(2-4-10)5-11(19)20/h1-4,7,14H,5H2,(H,19,20)(H,15,16,17,18)
InChIKeyAOTCVAVJBFTVAU-UHFFFAOYSA-N
XLogP0.80
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid
CID 169346515
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-2-phenylacetamide
CID 169343177
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344609
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide
CID 169344492
2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid
CID 169345615
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
CID 169346232

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid (CID 169346937) is 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid is N#CC(=CNc1ccc(CC(=O)O)cc1)c1nn[nH]n1.
What is the InChIKey of 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid?
The InChIKey is AOTCVAVJBFTVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c13-6-9(12-15-17-18-16-12)7-14-10-3-1-8(2-4-10)5-11(19)20/h1-4,7,14H,5H2,(H,19,20)(H,15,16,17,18).
What are the key properties of 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid?
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid has a molecular weight of 270.25 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid is sourced from PubChem (CID 169346937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).