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

C12H9ClN6O2 — CID 169343904

IUPAC6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H9ClN6O2/c1-6-2-3-8(13)9(12(20)21)10(6)15-5-7(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,20,21)(H,16,17,18,19)
InChIKeyXVWQFCJOQLGENT-UHFFFAOYSA-N
MW304.70 g/mol
LogP1.84
Rot. Bonds4

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

6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid (PubChem CID 169343904) has the molecular formula C12H9ClN6O2 and a molecular weight of 304.70 g/mol. Its IUPAC name is 6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
PubChem CID169343904
Molecular FormulaC12H9ClN6O2
Molecular Weight304.70 g/mol
Exact Mass304.05
IUPAC Name6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H9ClN6O2/c1-6-2-3-8(13)9(12(20)21)10(6)15-5-7(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,20,21)(H,16,17,18,19)
InChIKeyXVWQFCJOQLGENT-UHFFFAOYSA-N
XLogP1.84
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid?
The IUPAC name of 6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid (CID 169343904) is 6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid is Cc1ccc(Cl)c(C(=O)O)c1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid?
The InChIKey is XVWQFCJOQLGENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6O2/c1-6-2-3-8(13)9(12(20)21)10(6)15-5-7(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,20,21)(H,16,17,18,19).
What are the key properties of 6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid?
6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid has a molecular weight of 304.70 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 169343904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).