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

C11H6BrFN6O2 — CID 169342993

IUPAC3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
SMILESN#CC(=CNc1c(F)cc(C(=O)O)cc1Br)c1nn[nH]n1
InChIInChI=1S/C11H6BrFN6O2/c12-7-1-5(11(20)21)2-8(13)9(7)15-4-6(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,20,21)(H,16,17,18,19)
InChIKeyCFFRZDRYSDVPAY-UHFFFAOYSA-N
MW353.11 g/mol
LogP1.78
Rot. Bonds4

About 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid

3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid (PubChem CID 169342993) has the molecular formula C11H6BrFN6O2 and a molecular weight of 353.11 g/mol. Its IUPAC name is 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
PubChem CID169342993
Molecular FormulaC11H6BrFN6O2
Molecular Weight353.11 g/mol
Exact Mass351.97
IUPAC Name3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
SMILESN#CC(=CNc1c(F)cc(C(=O)O)cc1Br)c1nn[nH]n1
InChIInChI=1S/C11H6BrFN6O2/c12-7-1-5(11(20)21)2-8(13)9(7)15-4-6(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,20,21)(H,16,17,18,19)
InChIKeyCFFRZDRYSDVPAY-UHFFFAOYSA-N
XLogP1.78
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.11
LogP ≤ 51.78
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 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid (CID 169342993) is 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid is N#CC(=CNc1c(F)cc(C(=O)O)cc1Br)c1nn[nH]n1.
What is the InChIKey of 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid?
The InChIKey is CFFRZDRYSDVPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrFN6O2/c12-7-1-5(11(20)21)2-8(13)9(7)15-4-6(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 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid?
3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid has a molecular weight of 353.11 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 169342993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).