2,5-dibutyl-4-chloroimidazole-1-carbonitrile

C12H18ClN3 — CID 14641989

IUPAC2,5-dibutyl-4-chloroimidazole-1-carbonitrile
SMILESCCCCc1nc(Cl)c(CCCC)n1C#N
InChIInChI=1S/C12H18ClN3/c1-3-5-7-10-12(13)15-11(8-6-4-2)16(10)9-14/h3-8H2,1-2H3
InChIKeyVTIOZMXYCPNVMX-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.55
Rot. Bonds6

About 2,5-dibutyl-4-chloroimidazole-1-carbonitrile

2,5-dibutyl-4-chloroimidazole-1-carbonitrile (PubChem CID 14641989) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 2,5-dibutyl-4-chloroimidazole-1-carbonitrile.

Molecular Properties

Compound Name2,5-dibutyl-4-chloroimidazole-1-carbonitrile
PubChem CID14641989
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name2,5-dibutyl-4-chloroimidazole-1-carbonitrile
SMILESCCCCc1nc(Cl)c(CCCC)n1C#N
InChIInChI=1S/C12H18ClN3/c1-3-5-7-10-12(13)15-11(8-6-4-2)16(10)9-14/h3-8H2,1-2H3
InChIKeyVTIOZMXYCPNVMX-UHFFFAOYSA-N
XLogP3.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibutyl-4-chloroimidazole-1-carbonitrile?
The IUPAC name of 2,5-dibutyl-4-chloroimidazole-1-carbonitrile (CID 14641989) is 2,5-dibutyl-4-chloroimidazole-1-carbonitrile.
What is the SMILES notation for 2,5-dibutyl-4-chloroimidazole-1-carbonitrile?
The canonical SMILES for 2,5-dibutyl-4-chloroimidazole-1-carbonitrile is CCCCc1nc(Cl)c(CCCC)n1C#N.
What is the InChIKey of 2,5-dibutyl-4-chloroimidazole-1-carbonitrile?
The InChIKey is VTIOZMXYCPNVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-3-5-7-10-12(13)15-11(8-6-4-2)16(10)9-14/h3-8H2,1-2H3.
What are the key properties of 2,5-dibutyl-4-chloroimidazole-1-carbonitrile?
2,5-dibutyl-4-chloroimidazole-1-carbonitrile has a molecular weight of 239.75 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutyl-4-chloroimidazole-1-carbonitrile is sourced from PubChem (CID 14641989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).