3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H6BrFN6O — CID 169346711

IUPAC3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(O)ccc(Br)c1F)c1nn[nH]n1
InChIInChI=1S/C10H6BrFN6O/c11-6-1-2-7(19)9(8(6)12)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14,19H,(H,15,16,17,18)
InChIKeyWBYAFHSTKKLZQX-UHFFFAOYSA-N
MW325.10 g/mol
LogP1.78
Rot. Bonds3

About 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346711) has the molecular formula C10H6BrFN6O and a molecular weight of 325.10 g/mol. Its IUPAC name is 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346711
Molecular FormulaC10H6BrFN6O
Molecular Weight325.10 g/mol
Exact Mass323.98
IUPAC Name3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(O)ccc(Br)c1F)c1nn[nH]n1
InChIInChI=1S/C10H6BrFN6O/c11-6-1-2-7(19)9(8(6)12)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14,19H,(H,15,16,17,18)
InChIKeyWBYAFHSTKKLZQX-UHFFFAOYSA-N
XLogP1.78
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.10
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluorobenzoic acid
CID 169342797
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168545339
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile
CID 169344733
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344006
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid
CID 169346313
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(3-bromo-4-fluoro-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343853
3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
CID 169342993
3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346290
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346711) is 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c(O)ccc(Br)c1F)c1nn[nH]n1.
What is the InChIKey of 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is WBYAFHSTKKLZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN6O/c11-6-1-2-7(19)9(8(6)12)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14,19H,(H,15,16,17,18).
What are the key properties of 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 325.10 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).