(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile

C17H12BrN3O — CID 5291027

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(Br)cc1/C=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H12BrN3O/c1-22-16-7-6-13(18)9-11(16)8-12(10-19)17-20-14-4-2-3-5-15(14)21-17/h2-9H,1H3,(H,20,21)/b12-8+
InChIKeyODRSTQCAEXNFAK-XYOKQWHBSA-N
MW354.21 g/mol
LogP4.40
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile (PubChem CID 5291027) has the molecular formula C17H12BrN3O and a molecular weight of 354.21 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
PubChem CID5291027
Molecular FormulaC17H12BrN3O
Molecular Weight354.21 g/mol
Exact Mass353.02
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(Br)cc1/C=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H12BrN3O/c1-22-16-7-6-13(18)9-11(16)8-12(10-19)17-20-14-4-2-3-5-15(14)21-17/h2-9H,1H3,(H,20,21)/b12-8+
InChIKeyODRSTQCAEXNFAK-XYOKQWHBSA-N
XLogP4.40
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
CID 126053129
2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3153300
(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6240576
4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile
CID 71950514
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 50871337
(E)-3-(5-bromo-2-propan-2-yloxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5287094
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 18527079
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5338602
2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile
CID 4294017

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile (CID 5291027) is (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile is COc1ccc(Br)cc1/C=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile?
The InChIKey is ODRSTQCAEXNFAK-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H12BrN3O/c1-22-16-7-6-13(18)9-11(16)8-12(10-19)17-20-14-4-2-3-5-15(14)21-17/h2-9H,1H3,(H,20,21)/b12-8+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile has a molecular weight of 354.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5291027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).