1-(3-methylbutyl)imidazole-2-carbonitrile

C9H13N3 — CID 79002203

IUPAC1-(3-methylbutyl)imidazole-2-carbonitrile
SMILESCC(C)CCn1ccnc1C#N
InChIInChI=1S/C9H13N3/c1-8(2)3-5-12-6-4-11-9(12)7-10/h4,6,8H,3,5H2,1-2H3
InChIKeyFHHCJJLRKUMHKZ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.80
Rot. Bonds3

About 1-(3-methylbutyl)imidazole-2-carbonitrile

1-(3-methylbutyl)imidazole-2-carbonitrile (PubChem CID 79002203) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(3-methylbutyl)imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)imidazole-2-carbonitrile
PubChem CID79002203
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-(3-methylbutyl)imidazole-2-carbonitrile
SMILESCC(C)CCn1ccnc1C#N
InChIInChI=1S/C9H13N3/c1-8(2)3-5-12-6-4-11-9(12)7-10/h4,6,8H,3,5H2,1-2H3
InChIKeyFHHCJJLRKUMHKZ-UHFFFAOYSA-N
XLogP1.80
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-oxo-1-pyridinyl)ethyl]imidazole-2-carbonitrile
CID 82908033
1-(2-tert-butylsulfonylethyl)imidazole-2-carbonitrile
CID 103849677
1-(2-cyclobutylpropyl)imidazole-2-carbonitrile
CID 130804296
1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile
CID 103368174
1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole
CID 129072174
2-methyl-1-(4-methylpentyl)imidazole
CID 20811797
1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile
CID 114192613
2-methyl-1-(5-methylhexyl)imidazole
CID 166170762
N-[[1-(3-methylbutyl)imidazol-2-yl]methyl]cyclopropanamine
CID 62223232
N-(1-methoxypropan-2-yl)-1-(3-methylbutyl)imidazol-2-amine
CID 106557283
2-methyl-1-(6-methylheptyl)imidazole
CID 176869626
1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 142258213

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)imidazole-2-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)imidazole-2-carbonitrile (CID 79002203) is 1-(3-methylbutyl)imidazole-2-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)imidazole-2-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)imidazole-2-carbonitrile is CC(C)CCn1ccnc1C#N.
What is the InChIKey of 1-(3-methylbutyl)imidazole-2-carbonitrile?
The InChIKey is FHHCJJLRKUMHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-8(2)3-5-12-6-4-11-9(12)7-10/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)imidazole-2-carbonitrile?
1-(3-methylbutyl)imidazole-2-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)imidazole-2-carbonitrile is sourced from PubChem (CID 79002203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).