(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile

C17H12BrN3O — CID 135562919

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H12BrN3O/c18-12-7-5-11(6-8-12)9-16(22)13(10-19)17-20-14-3-1-2-4-15(14)21-17/h1-8,22H,9H2,(H,20,21)/b16-13-
InChIKeyMOKINCDGJPWLEU-SSZFMOIBSA-N
MW354.21 g/mol
LogP4.36
Rot. Bonds3

About (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile (PubChem CID 135562919) has the molecular formula C17H12BrN3O and a molecular weight of 354.21 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
PubChem CID135562919
Molecular FormulaC17H12BrN3O
Molecular Weight354.21 g/mol
Exact Mass353.02
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H12BrN3O/c18-12-7-5-11(6-8-12)9-16(22)13(10-19)17-20-14-3-1-2-4-15(14)21-17/h1-8,22H,9H2,(H,20,21)/b16-13-
InChIKeyMOKINCDGJPWLEU-SSZFMOIBSA-N
XLogP4.36
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
CID 137266451
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-hydroxybenzoate
CID 2365241
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761693
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 135761694
(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761695
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile
CID 135402700

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile (CID 135562919) is (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile?
The InChIKey is MOKINCDGJPWLEU-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H12BrN3O/c18-12-7-5-11(6-8-12)9-16(22)13(10-19)17-20-14-3-1-2-4-15(14)21-17/h1-8,22H,9H2,(H,20,21)/b16-13-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile has a molecular weight of 354.21 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135562919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).