2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile

C15H14ClN5 — CID 104715567

IUPAC2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(Cn1ccnc1)n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C15H14ClN5/c1-11(9-20-5-4-18-10-20)21-14-6-12(8-17)2-3-13(14)19-15(21)7-16/h2-6,10-11H,7,9H2,1H3
InChIKeyCZMNIBSAQFDHNF-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.10
Rot. Bonds4

About 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile

2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile (PubChem CID 104715567) has the molecular formula C15H14ClN5 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile
PubChem CID104715567
Molecular FormulaC15H14ClN5
Molecular Weight299.76 g/mol
Exact Mass299.09
IUPAC Name2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(Cn1ccnc1)n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C15H14ClN5/c1-11(9-20-5-4-18-10-20)21-14-6-12(8-17)2-3-13(14)19-15(21)7-16/h2-6,10-11H,7,9H2,1H3
InChIKeyCZMNIBSAQFDHNF-UHFFFAOYSA-N
XLogP3.10
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 116738903
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
7-chloro-2-(chloromethyl)-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 61482660
2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104715554
2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole
CID 61482854
2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole
CID 66081841
2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide
CID 104715559
2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile
CID 23155537
6-bromo-2-(2-chloroethyl)-3-(1-imidazol-1-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 79278608
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521
2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104715332
2-amino-3-(1-morpholin-4-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104714905

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile (CID 104715567) is 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile is CC(Cn1ccnc1)n1c(CCl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile?
The InChIKey is CZMNIBSAQFDHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-11(9-20-5-4-18-10-20)21-14-6-12(8-17)2-3-13(14)19-15(21)7-16/h2-6,10-11H,7,9H2,1H3.
What are the key properties of 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile has a molecular weight of 299.76 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).