2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile

C15H12ClN3O — CID 104719634

IUPAC2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile
SMILESCc1ccc(Cn2c(CCl)nc3c(C#N)cccc32)o1
InChIInChI=1S/C15H12ClN3O/c1-10-5-6-12(20-10)9-19-13-4-2-3-11(8-17)15(13)18-14(19)7-16/h2-6H,7,9H2,1H3
InChIKeyQCYRRBXVASGAHR-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.60
Rot. Bonds3

About 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile

2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile (PubChem CID 104719634) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile
PubChem CID104719634
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile
SMILESCc1ccc(Cn2c(CCl)nc3c(C#N)cccc32)o1
InChIInChI=1S/C15H12ClN3O/c1-10-5-6-12(20-10)9-19-13-4-2-3-11(8-17)15(13)18-14(19)7-16/h2-6H,7,9H2,1H3
InChIKeyQCYRRBXVASGAHR-UHFFFAOYSA-N
XLogP3.60
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719790
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-(pyridazin-3-ylmethyl)benzimidazole-4-carbonitrile
CID 106897010
2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
CID 106420163
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-[(3-fluorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719254
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
CID 104719537
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile (CID 104719634) is 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile is Cc1ccc(Cn2c(CCl)nc3c(C#N)cccc32)o1.
What is the InChIKey of 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile?
The InChIKey is QCYRRBXVASGAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-10-5-6-12(20-10)9-19-13-4-2-3-11(8-17)15(13)18-14(19)7-16/h2-6H,7,9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).