3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H6ClFN6O — CID 169345427

IUPAC3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(Cl)cc1O)c1nn[nH]n1
InChIInChI=1S/C10H6ClFN6O/c11-6-1-9(19)8(2-7(6)12)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14,19H,(H,15,16,17,18)
InChIKeyGYEOXZLSXLIYOE-UHFFFAOYSA-N
MW280.65 g/mol
LogP1.67
Rot. Bonds3

About 3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345427) has the molecular formula C10H6ClFN6O and a molecular weight of 280.65 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345427
Molecular FormulaC10H6ClFN6O
Molecular Weight280.65 g/mol
Exact Mass280.03
IUPAC Name3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(Cl)cc1O)c1nn[nH]n1
InChIInChI=1S/C10H6ClFN6O/c11-6-1-9(19)8(2-7(6)12)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14,19H,(H,15,16,17,18)
InChIKeyGYEOXZLSXLIYOE-UHFFFAOYSA-N
XLogP1.67
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.65
LogP ≤ 51.67
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-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169343975
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile
CID 169344950
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345880
3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346308
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344006

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345427) is 3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(F)c(Cl)cc1O)c1nn[nH]n1.
What is the InChIKey of 3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is GYEOXZLSXLIYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN6O/c11-6-1-9(19)8(2-7(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-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 280.65 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).