4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile

C12H12ClN3O — CID 90103206

IUPAC4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CO)nc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClN3O/c13-9-3-4-10-11(7-9)16(6-2-1-5-14)12(8-17)15-10/h3-4,7,17H,1-2,6,8H2
InChIKeyNIEZGOQYFSCLOA-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.49
Rot. Bonds4

About 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile

4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile (PubChem CID 90103206) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile
PubChem CID90103206
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CO)nc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClN3O/c13-9-3-4-10-11(7-9)16(6-2-1-5-14)12(8-17)15-10/h3-4,7,17H,1-2,6,8H2
InChIKeyNIEZGOQYFSCLOA-UHFFFAOYSA-N
XLogP2.49
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-1-(3-morpholin-4-ylpropyl)benzimidazol-2-yl]methanol
CID 46309520
3-[2-(2-aminoethyl)-6-chlorobenzimidazol-1-yl]propan-1-ol
CID 46308504
(1-benzyl-6-chlorobenzimidazol-2-yl)methanol
CID 46311001
4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile
CID 94757417
6-chloro-2-(2-chloroethyl)-1-(4-methylpentyl)benzimidazole
CID 113316360
[6-chloro-1-(furan-2-ylmethyl)benzimidazol-2-yl]methanol
CID 46310204
6-chloro-2-ethyl-1-propylbenzimidazole
CID 46310724
2-[6-chloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]ethanol
CID 9013564
2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine
CID 46308639
6-chloro-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 115470827
3-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]propan-1-amine
CID 46308643
6-chloro-2-(2-chloroethyl)-1-(3-methylbutyl)benzimidazole
CID 113316238

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile (CID 90103206) is 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile is N#CCCCn1c(CO)nc2ccc(Cl)cc21.
What is the InChIKey of 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile?
The InChIKey is NIEZGOQYFSCLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-9-3-4-10-11(7-9)16(6-2-1-5-14)12(8-17)15-10/h3-4,7,17H,1-2,6,8H2.
What are the key properties of 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile?
4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile has a molecular weight of 249.70 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 90103206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).