(E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile

C18H14BrN3O2 — CID 5291591

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(Br)c(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C18H14BrN3O2/c1-23-16-8-11(13(19)9-17(16)24-2)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-9H,1-2H3,(H,21,22)/b12-7+
InChIKeyVSPUDNQWWZFRCP-KPKJPENVSA-N
MW384.23 g/mol
LogP4.41
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 5291591) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID5291591
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(Br)c(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C18H14BrN3O2/c1-23-16-8-11(13(19)9-17(16)24-2)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-9H,1-2H3,(H,21,22)/b12-7+
InChIKeyVSPUDNQWWZFRCP-KPKJPENVSA-N
XLogP4.41
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile (CID 5291591) is (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile is COc1cc(Br)c(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is VSPUDNQWWZFRCP-KPKJPENVSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c1-23-16-8-11(13(19)9-17(16)24-2)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-9H,1-2H3,(H,21,22)/b12-7+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 384.23 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5291591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).