(Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile

C16H10ClN3O — CID 2789040

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10ClN3O/c17-11-7-5-10(6-8-11)15(21)12(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)/b15-12-
InChIKeyVOHQZECFBKIQQJ-QINSGFPZSA-N
MW295.73 g/mol
LogP4.17
Rot. Bonds2

About (Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 2789040) has the molecular formula C16H10ClN3O and a molecular weight of 295.73 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID2789040
Molecular FormulaC16H10ClN3O
Molecular Weight295.73 g/mol
Exact Mass295.05
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10ClN3O/c17-11-7-5-10(6-8-11)15(21)12(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)/b15-12-
InChIKeyVOHQZECFBKIQQJ-QINSGFPZSA-N
XLogP4.17
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 54.17
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 (Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile (CID 2789040) is (Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile is N#C/C(=C(/O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is VOHQZECFBKIQQJ-QINSGFPZSA-N. The full InChI is InChI=1S/C16H10ClN3O/c17-11-7-5-10(6-8-11)15(21)12(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)/b15-12-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 295.73 g/mol, XLogP of 4.17, 2 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)-3-(4-chlorophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 2789040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).