2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide

C13H12FN7O3 — CID 169345786

IUPAC2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide
SMILESCOc1cc(C(N)=O)c(NC=C(C#N)c2nn[nH]n2)c(F)c1OC
InChIInChI=1S/C13H12FN7O3/c1-23-8-3-7(12(16)22)10(9(14)11(8)24-2)17-5-6(4-15)13-18-20-21-19-13/h3,5,17H,1-2H3,(H2,16,22)(H,18,19,20,21)
InChIKeyJWSQINRFRSKLBY-UHFFFAOYSA-N
MW333.28 g/mol
LogP0.43
Rot. Bonds6

About 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide (PubChem CID 169345786) has the molecular formula C13H12FN7O3 and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide
PubChem CID169345786
Molecular FormulaC13H12FN7O3
Molecular Weight333.28 g/mol
Exact Mass333.10
IUPAC Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide
SMILESCOc1cc(C(N)=O)c(NC=C(C#N)c2nn[nH]n2)c(F)c1OC
InChIInChI=1S/C13H12FN7O3/c1-23-8-3-7(12(16)22)10(9(14)11(8)24-2)17-5-6(4-15)13-18-20-21-19-13/h3,5,17H,1-2H3,(H2,16,22)(H,18,19,20,21)
InChIKeyJWSQINRFRSKLBY-UHFFFAOYSA-N
XLogP0.43
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide?
The IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide (CID 169345786) is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide.
What is the SMILES notation for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide?
The canonical SMILES for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide is COc1cc(C(N)=O)c(NC=C(C#N)c2nn[nH]n2)c(F)c1OC.
What is the InChIKey of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide?
The InChIKey is JWSQINRFRSKLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN7O3/c1-23-8-3-7(12(16)22)10(9(14)11(8)24-2)17-5-6(4-15)13-18-20-21-19-13/h3,5,17H,1-2H3,(H2,16,22)(H,18,19,20,21).
What are the key properties of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide?
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide has a molecular weight of 333.28 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide is sourced from PubChem (CID 169345786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).