2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid

C11H6F2N6O2 — CID 169346313

IUPAC2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid
SMILESN#CC(=CNc1c(F)ccc(F)c1C(=O)O)c1nn[nH]n1
InChIInChI=1S/C11H6F2N6O2/c12-6-1-2-7(13)9(8(6)11(20)21)15-4-5(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,20,21)(H,16,17,18,19)
InChIKeyYPRMROKGTMAURC-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.15
Rot. Bonds4

About 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid (PubChem CID 169346313) has the molecular formula C11H6F2N6O2 and a molecular weight of 292.21 g/mol. Its IUPAC name is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid
PubChem CID169346313
Molecular FormulaC11H6F2N6O2
Molecular Weight292.21 g/mol
Exact Mass292.05
IUPAC Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid
SMILESN#CC(=CNc1c(F)ccc(F)c1C(=O)O)c1nn[nH]n1
InChIInChI=1S/C11H6F2N6O2/c12-6-1-2-7(13)9(8(6)11(20)21)15-4-5(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,20,21)(H,16,17,18,19)
InChIKeyYPRMROKGTMAURC-UHFFFAOYSA-N
XLogP1.15
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.15
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

3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
CID 169342993
3-bromo-6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluorobenzoic acid
CID 169342797
6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169343904
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342177
3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile
CID 169344733
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
CID 169344018
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid?
The IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid (CID 169346313) is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid.
What is the SMILES notation for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid?
The canonical SMILES for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid is N#CC(=CNc1c(F)ccc(F)c1C(=O)O)c1nn[nH]n1.
What is the InChIKey of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid?
The InChIKey is YPRMROKGTMAURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N6O2/c12-6-1-2-7(13)9(8(6)11(20)21)15-4-5(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,20,21)(H,16,17,18,19).
What are the key properties of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid?
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid has a molecular weight of 292.21 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid is sourced from PubChem (CID 169346313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).