2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile

C17H12BrN3O2 — CID 2858224

IUPAC2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(Br)cc1O
InChIInChI=1S/C17H12BrN3O2/c1-23-16-7-10(12(18)8-15(16)22)6-11(9-19)17-20-13-4-2-3-5-14(13)21-17/h2-8,22H,1H3,(H,20,21)
InChIKeyGHMRUNOHAHJNNA-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.10
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile (PubChem CID 2858224) has the molecular formula C17H12BrN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
PubChem CID2858224
Molecular FormulaC17H12BrN3O2
Molecular Weight370.21 g/mol
Exact Mass369.01
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(Br)cc1O
InChIInChI=1S/C17H12BrN3O2/c1-23-16-7-10(12(18)8-15(16)22)6-11(9-19)17-20-13-4-2-3-5-14(13)21-17/h2-8,22H,1H3,(H,20,21)
InChIKeyGHMRUNOHAHJNNA-UHFFFAOYSA-N
XLogP4.10
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
CID 393989
(E)-3-(3,4-Dihydroxy-phenyl)-2-(6-methyl-1H-benzoimidazol-2-yl)-acrylonitrile
CID 135516114
(E)-2-(1H-benzo[d]imidazol-2-yl)-3-(4-((2-fluorobenzyl)oxy)-3-methoxyphenyl)acrylonitrile
CID 5711811
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 3130545
(E)-2-(1H-Benzoimidazol-2-yl)-3-(4-hydroxy-3-methoxy-phenyl)-acrylonitrile
CID 135412205
(2E)-2-(1H-benzimidazol-2-yl)-3-{4-[(4-fluorobenzyl)oxy]-3-methoxyphenyl}prop-2-enenitrile
CID 5292916
2-(1H-Benzoimidazol-2-yl)-3-(3,4-dihydroxy-phenyl)-acrylonitrile
CID 135501338
2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol
CID 136998783
4-(1H-Benzoimidazol-2-yl)-2-methoxy-phenol
CID 345687
2-(3,4-dimethoxyphenyl)-1H-benzimidazole
CID 345698
Benzimidazole derivative 4
CID 135665562
2-(3'-Hydroxy-4'-methoxyphenyl)-7-methyl-1H-benzo[d]imidazole (21)
CID 78908128

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile (CID 2858224) is 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(Br)cc1O.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile?
The InChIKey is GHMRUNOHAHJNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2/c1-23-16-7-10(12(18)8-15(16)22)6-11(9-19)17-20-13-4-2-3-5-14(13)21-17/h2-8,22H,1H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile has a molecular weight of 370.21 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2858224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).