(E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile

C15H9BrN4 — CID 6474820

IUPAC(E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)n1nnc2ccccc21
InChIInChI=1S/C15H9BrN4/c16-12-7-5-11(6-8-12)9-13(10-17)20-15-4-2-1-3-14(15)18-19-20/h1-9H/b13-9+
InChIKeyPMADLRCCOUMQFG-UKTHLTGXSA-N
MW325.17 g/mol
LogP3.72
Rot. Bonds2

About (E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile

(E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile (PubChem CID 6474820) has the molecular formula C15H9BrN4 and a molecular weight of 325.17 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile
PubChem CID6474820
Molecular FormulaC15H9BrN4
Molecular Weight325.17 g/mol
Exact Mass324.00
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)n1nnc2ccccc21
InChIInChI=1S/C15H9BrN4/c16-12-7-5-11(6-8-12)9-13(10-17)20-15-4-2-1-3-14(15)18-19-20/h1-9H/b13-9+
InChIKeyPMADLRCCOUMQFG-UKTHLTGXSA-N
XLogP3.72
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile (CID 6474820) is (E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Br)cc1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile?
The InChIKey is PMADLRCCOUMQFG-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H9BrN4/c16-12-7-5-11(6-8-12)9-13(10-17)20-15-4-2-1-3-14(15)18-19-20/h1-9H/b13-9+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile has a molecular weight of 325.17 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-1-yl)-3-(4-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 6474820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).