4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile

C18H15Cl2N3 — CID 39158131

IUPAC4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCC(C)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H15Cl2N3/c1-11(2)18-22-16-7-14(19)15(20)8-17(16)23(18)10-13-5-3-12(9-21)4-6-13/h3-8,11H,10H2,1-2H3
InChIKeyONKDXEQBFOAIMT-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.39
Rot. Bonds3

About 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile

4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 39158131) has the molecular formula C18H15Cl2N3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
PubChem CID39158131
Molecular FormulaC18H15Cl2N3
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCC(C)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H15Cl2N3/c1-11(2)18-22-16-7-14(19)15(20)8-17(16)23(18)10-13-5-3-12(9-21)4-6-13/h3-8,11H,10H2,1-2H3
InChIKeyONKDXEQBFOAIMT-UHFFFAOYSA-N
XLogP5.39
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5,6-dichloro-2-ethylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158119
3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
CID 82146003
1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040248
(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine
CID 54758434
4-[[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 82149266
(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine
CID 54758337
3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158014
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile
CID 82359067
4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile
CID 82149265
4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile
CID 155143110
1-benzyl-2-propan-2-ylbenzimidazol-5-amine
CID 43830828

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile (CID 39158131) is 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile is CC(C)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is ONKDXEQBFOAIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3/c1-11(2)18-22-16-7-14(19)15(20)8-17(16)23(18)10-13-5-3-12(9-21)4-6-13/h3-8,11H,10H2,1-2H3.
What are the key properties of 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile?
4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 344.25 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 39158131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).