3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile

C13H13Cl2N3 — CID 82146003

IUPAC3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
SMILESCC(C)c1nc2cc(Cl)c(Cl)cc2n1CCC#N
InChIInChI=1S/C13H13Cl2N3/c1-8(2)13-17-11-6-9(14)10(15)7-12(11)18(13)5-3-4-16/h6-8H,3,5H2,1-2H3
InChIKeyMSQZVPWPCGLYDP-UHFFFAOYSA-N
MW282.17 g/mol
LogP4.38
Rot. Bonds3

About 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile

3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile (PubChem CID 82146003) has the molecular formula C13H13Cl2N3 and a molecular weight of 282.17 g/mol. Its IUPAC name is 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
PubChem CID82146003
Molecular FormulaC13H13Cl2N3
Molecular Weight282.17 g/mol
Exact Mass281.05
IUPAC Name3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
SMILESCC(C)c1nc2cc(Cl)c(Cl)cc2n1CCC#N
InChIInChI=1S/C13H13Cl2N3/c1-8(2)13-17-11-6-9(14)10(15)7-12(11)18(13)5-3-4-16/h6-8H,3,5H2,1-2H3
InChIKeyMSQZVPWPCGLYDP-UHFFFAOYSA-N
XLogP4.38
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
CID 82145106
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145847
4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158131
4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
CID 82150513
3-(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)propanenitrile
CID 94749240
4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile
CID 94757417
3-[5,6-dichloro-2-(3-methylbutan-2-yl)benzimidazol-1-yl]propanoic acid
CID 82005761
3-(5,6-dichloro-2-methylbenzimidazol-1-yl)-2-methylpropanenitrile
CID 82145962
5,6-dichloro-2-(1-chloroethyl)-1-(2-methylsulfinylethyl)benzimidazole
CID 113480263
3-(5,6-dichloro-2-pentan-3-ylbenzimidazol-1-yl)propan-1-amine
CID 94749172
3-(5,6-dichloro-2-ethylbenzimidazol-1-yl)-2-methylpropanenitrile
CID 82145975
3-(2-ethyl-5,6-difluorobenzimidazol-1-yl)propanenitrile
CID 82146074

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile (CID 82146003) is 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile is CC(C)c1nc2cc(Cl)c(Cl)cc2n1CCC#N.
What is the InChIKey of 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile?
The InChIKey is MSQZVPWPCGLYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3/c1-8(2)13-17-11-6-9(14)10(15)7-12(11)18(13)5-3-4-16/h6-8H,3,5H2,1-2H3.
What are the key properties of 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile?
3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile has a molecular weight of 282.17 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile is sourced from PubChem (CID 82146003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).