(Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile

C15H9BrN4 — CID 6475344

IUPAC(Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1Br)n1nnc2ccccc21
InChIInChI=1S/C15H9BrN4/c16-13-6-2-1-5-11(13)9-12(10-17)20-15-8-4-3-7-14(15)18-19-20/h1-9H/b12-9-
InChIKeyXMMKKMUKYZUQMC-XFXZXTDPSA-N
MW325.17 g/mol
LogP3.72
Rot. Bonds2

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

(Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile (PubChem CID 6475344) has the molecular formula C15H9BrN4 and a molecular weight of 325.17 g/mol. Its IUPAC name is (Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile
PubChem CID6475344
Molecular FormulaC15H9BrN4
Molecular Weight325.17 g/mol
Exact Mass324.00
IUPAC Name(Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1Br)n1nnc2ccccc21
InChIInChI=1S/C15H9BrN4/c16-13-6-2-1-5-11(13)9-12(10-17)20-15-8-4-3-7-14(15)18-19-20/h1-9H/b12-9-
InChIKeyXMMKKMUKYZUQMC-XFXZXTDPSA-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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Related Compounds

(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile
CID 6477931
(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
CID 126613436
(Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 11118377
1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
1-[(E)-1-bromobut-1-enyl]benzotriazole
CID 26793587
benzotriazole-1-carbonitrile
CID 854385
1-[(Z)-3,3-difluoro-1-phenylprop-1-enyl]benzotriazole
CID 156786178
1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole
CID 3694394
(2E)-2-[benzotriazol-1-yl(phenyl)methylidene]-3,3-dimethylbutan-1-ol
CID 11012258
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole
CID 10916514

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile (CID 6475344) is (Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile is N#C/C(=C/c1ccccc1Br)n1nnc2ccccc21.
What is the InChIKey of (Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile?
The InChIKey is XMMKKMUKYZUQMC-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H9BrN4/c16-13-6-2-1-5-11(13)9-12(10-17)20-15-8-4-3-7-14(15)18-19-20/h1-9H/b12-9-.
What are the key properties of (Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile?
(Z)-2-(benzotriazol-1-yl)-3-(2-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 (Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 6475344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).