4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile

C12H18ClN3 — CID 14641990

IUPAC4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile
SMILESCC(C)Cc1nc(Cl)c(CC(C)C)n1C#N
InChIInChI=1S/C12H18ClN3/c1-8(2)5-10-12(13)15-11(6-9(3)4)16(10)7-14/h8-9H,5-6H2,1-4H3
InChIKeyRAPXWGSZVNYJAE-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.26
Rot. Bonds4

About 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile

4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile (PubChem CID 14641990) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile.

Molecular Properties

Compound Name4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile
PubChem CID14641990
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile
SMILESCC(C)Cc1nc(Cl)c(CC(C)C)n1C#N
InChIInChI=1S/C12H18ClN3/c1-8(2)5-10-12(13)15-11(6-9(3)4)16(10)7-14/h8-9H,5-6H2,1-4H3
InChIKeyRAPXWGSZVNYJAE-UHFFFAOYSA-N
XLogP3.26
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile?
The IUPAC name of 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile (CID 14641990) is 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile.
What is the SMILES notation for 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile?
The canonical SMILES for 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile is CC(C)Cc1nc(Cl)c(CC(C)C)n1C#N.
What is the InChIKey of 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile?
The InChIKey is RAPXWGSZVNYJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-8(2)5-10-12(13)15-11(6-9(3)4)16(10)7-14/h8-9H,5-6H2,1-4H3.
What are the key properties of 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile?
4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile has a molecular weight of 239.75 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-bis(2-methylpropyl)imidazole-1-carbonitrile is sourced from PubChem (CID 14641990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).