3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide

C11H8FN7O — CID 169343704

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide
SMILESN#CC(=CNc1cc(F)cc(C(N)=O)c1)c1nn[nH]n1
InChIInChI=1S/C11H8FN7O/c12-8-1-6(10(14)20)2-9(3-8)15-5-7(4-13)11-16-18-19-17-11/h1-3,5,15H,(H2,14,20)(H,16,17,18,19)
InChIKeyYMHBPVKRJHFCQO-UHFFFAOYSA-N
MW273.23 g/mol
LogP0.41
Rot. Bonds4

About 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide (PubChem CID 169343704) has the molecular formula C11H8FN7O and a molecular weight of 273.23 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide
PubChem CID169343704
Molecular FormulaC11H8FN7O
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide
SMILESN#CC(=CNc1cc(F)cc(C(N)=O)c1)c1nn[nH]n1
InChIInChI=1S/C11H8FN7O/c12-8-1-6(10(14)20)2-9(3-8)15-5-7(4-13)11-16-18-19-17-11/h1-3,5,15H,(H2,14,20)(H,16,17,18,19)
InChIKeyYMHBPVKRJHFCQO-UHFFFAOYSA-N
XLogP0.41
TPSA133.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 50.41
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-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide (CID 169343704) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide is N#CC(=CNc1cc(F)cc(C(N)=O)c1)c1nn[nH]n1.
What is the InChIKey of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide?
The InChIKey is YMHBPVKRJHFCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN7O/c12-8-1-6(10(14)20)2-9(3-8)15-5-7(4-13)11-16-18-19-17-11/h1-3,5,15H,(H2,14,20)(H,16,17,18,19).
What are the key properties of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide has a molecular weight of 273.23 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzamide is sourced from PubChem (CID 169343704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).