(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile

C15H9IN4 — CID 6477931

IUPAC(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(I)c1)n1nnc2ccccc21
InChIInChI=1S/C15H9IN4/c16-12-5-3-4-11(8-12)9-13(10-17)20-15-7-2-1-6-14(15)18-19-20/h1-9H/b13-9+
InChIKeyMVNGYRWCIJHCIM-UKTHLTGXSA-N
MW372.17 g/mol
LogP3.56
Rot. Bonds2

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

(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile (PubChem CID 6477931) has the molecular formula C15H9IN4 and a molecular weight of 372.17 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile
PubChem CID6477931
Molecular FormulaC15H9IN4
Molecular Weight372.17 g/mol
Exact Mass371.99
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(I)c1)n1nnc2ccccc21
InChIInChI=1S/C15H9IN4/c16-12-5-3-4-11(8-12)9-13(10-17)20-15-7-2-1-6-14(15)18-19-20/h1-9H/b13-9+
InChIKeyMVNGYRWCIJHCIM-UKTHLTGXSA-N
XLogP3.56
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(benzotriazol-1-yl)-3-(2-bromophenyl)prop-2-enenitrile
CID 6475344
(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
CID 126613436
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
(Z)-3-(benzotriazol-1-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 11118377
1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide
CID 3746458
benzotriazole-1-carbonitrile
CID 854385
1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole
CID 3851457
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
(Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 6474816

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile (CID 6477931) is (E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(I)c1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile?
The InChIKey is MVNGYRWCIJHCIM-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H9IN4/c16-12-5-3-4-11(8-12)9-13(10-17)20-15-7-2-1-6-14(15)18-19-20/h1-9H/b13-9+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile has a molecular weight of 372.17 g/mol, XLogP of 3.56, 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-(3-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 6477931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).