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

C11H7FN6O2 — CID 169346837

IUPAC2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid
SMILESN#CC(=CNc1cc(F)ccc1C(=O)O)c1nn[nH]n1
InChIInChI=1S/C11H7FN6O2/c12-7-1-2-8(11(19)20)9(3-7)14-5-6(4-13)10-15-17-18-16-10/h1-3,5,14H,(H,19,20)(H,15,16,17,18)
InChIKeySINDTFBGTPCDOF-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.01
Rot. Bonds4

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

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid (PubChem CID 169346837) has the molecular formula C11H7FN6O2 and a molecular weight of 274.22 g/mol. Its IUPAC name is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid
PubChem CID169346837
Molecular FormulaC11H7FN6O2
Molecular Weight274.22 g/mol
Exact Mass274.06
IUPAC Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid
SMILESN#CC(=CNc1cc(F)ccc1C(=O)O)c1nn[nH]n1
InChIInChI=1S/C11H7FN6O2/c12-7-1-2-8(11(19)20)9(3-7)14-5-6(4-13)10-15-17-18-16-10/h1-3,5,14H,(H,19,20)(H,15,16,17,18)
InChIKeySINDTFBGTPCDOF-UHFFFAOYSA-N
XLogP1.01
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.01
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 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid (CID 169346837) is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid is N#CC(=CNc1cc(F)ccc1C(=O)O)c1nn[nH]n1.
What is the InChIKey of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid?
The InChIKey is SINDTFBGTPCDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN6O2/c12-7-1-2-8(11(19)20)9(3-7)14-5-6(4-13)10-15-17-18-16-10/h1-3,5,14H,(H,19,20)(H,15,16,17,18).
What are the key properties of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid?
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoic acid has a molecular weight of 274.22 g/mol, XLogP of 1.01, 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]-4-fluorobenzoic acid is sourced from PubChem (CID 169346837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).