(E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile

C15H9FN4O — CID 166610845

IUPAC(E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1)n1nc2cccc(F)c2n1
InChIInChI=1S/C15H9FN4O/c16-13-2-1-3-14-15(13)19-20(18-14)11(9-17)8-10-4-6-12(21)7-5-10/h1-8,21H/b11-8+
InChIKeyHPLJGENCEXNWDA-DHZHZOJOSA-N
MW280.26 g/mol
LogP2.80
Rot. Bonds2

About (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile

(E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 166610845) has the molecular formula C15H9FN4O and a molecular weight of 280.26 g/mol. Its IUPAC name is (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID166610845
Molecular FormulaC15H9FN4O
Molecular Weight280.26 g/mol
Exact Mass280.08
IUPAC Name(E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1)n1nc2cccc(F)c2n1
InChIInChI=1S/C15H9FN4O/c16-13-2-1-3-14-15(13)19-20(18-14)11(9-17)8-10-4-6-12(21)7-5-10/h1-8,21H/b11-8+
InChIKeyHPLJGENCEXNWDA-DHZHZOJOSA-N
XLogP2.80
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 166610845) is (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)cc1)n1nc2cccc(F)c2n1.
What is the InChIKey of (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is HPLJGENCEXNWDA-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H9FN4O/c16-13-2-1-3-14-15(13)19-20(18-14)11(9-17)8-10-4-6-12(21)7-5-10/h1-8,21H/b11-8+.
What are the key properties of (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
(E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 280.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorobenzotriazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 166610845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).