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

C10H7N3O — CID 903305

IUPAC2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
SMILESN#CC(=CO)c1nc2ccccc2[nH]1
InChIInChI=1S/C10H7N3O/c11-5-7(6-14)10-12-8-3-1-2-4-9(8)13-10/h1-4,6,14H,(H,12,13)
InChIKeyPGUFXFMJESTTAE-UHFFFAOYSA-N
MW185.19 g/mol
LogP1.99
Rot. Bonds1

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

2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile (PubChem CID 903305) has the molecular formula C10H7N3O and a molecular weight of 185.19 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
PubChem CID903305
Molecular FormulaC10H7N3O
Molecular Weight185.19 g/mol
Exact Mass185.06
IUPAC Name2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
SMILESN#CC(=CO)c1nc2ccccc2[nH]1
InChIInChI=1S/C10H7N3O/c11-5-7(6-14)10-12-8-3-1-2-4-9(8)13-10/h1-4,6,14H,(H,12,13)
InChIKeyPGUFXFMJESTTAE-UHFFFAOYSA-N
XLogP1.99
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 51.99
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

4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509
(Z)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
CID 21230617
2-(1H-benzimidazol-2-yl)-3-quinolin-2-ylprop-2-enenitrile
CID 4897205
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile
CID 25111454
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile (CID 903305) is 2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile is N#CC(=CO)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile?
The InChIKey is PGUFXFMJESTTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O/c11-5-7(6-14)10-12-8-3-1-2-4-9(8)13-10/h1-4,6,14H,(H,12,13).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile has a molecular weight of 185.19 g/mol, XLogP of 1.99, 1 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-hydroxyprop-2-enenitrile is sourced from PubChem (CID 903305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).