2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile

C16H10BrN3O — CID 135950860

IUPAC2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#CC(=C(O)c1ccccc1Br)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10BrN3O/c17-12-6-2-1-5-10(12)15(21)11(9-18)16-19-13-7-3-4-8-14(13)20-16/h1-8,21H,(H,19,20)
InChIKeyONNUTBGIXRGURB-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.28
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 135950860) has the molecular formula C16H10BrN3O and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID135950860
Molecular FormulaC16H10BrN3O
Molecular Weight340.18 g/mol
Exact Mass339.00
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#CC(=C(O)c1ccccc1Br)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10BrN3O/c17-12-6-2-1-5-10(12)15(21)11(9-18)16-19-13-7-3-4-8-14(13)20-16/h1-8,21H,(H,19,20)
InChIKeyONNUTBGIXRGURB-UHFFFAOYSA-N
XLogP4.28
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile (CID 135950860) is 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile is N#CC(=C(O)c1ccccc1Br)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is ONNUTBGIXRGURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O/c17-12-6-2-1-5-10(12)15(21)11(9-18)16-19-13-7-3-4-8-14(13)20-16/h1-8,21H,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 340.18 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 135950860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).