4-(4,5-dimethylimidazol-1-yl)butanenitrile

C9H13N3 — CID 62350743

IUPAC4-(4,5-dimethylimidazol-1-yl)butanenitrile
SMILESCc1ncn(CCCC#N)c1C
InChIInChI=1S/C9H13N3/c1-8-9(2)12(7-11-8)6-4-3-5-10/h7H,3-4,6H2,1-2H3
InChIKeyUYXMLHPEGWYTLJ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.80
Rot. Bonds3

About 4-(4,5-dimethylimidazol-1-yl)butanenitrile

4-(4,5-dimethylimidazol-1-yl)butanenitrile (PubChem CID 62350743) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)butanenitrile
PubChem CID62350743
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4-(4,5-dimethylimidazol-1-yl)butanenitrile
SMILESCc1ncn(CCCC#N)c1C
InChIInChI=1S/C9H13N3/c1-8-9(2)12(7-11-8)6-4-3-5-10/h7H,3-4,6H2,1-2H3
InChIKeyUYXMLHPEGWYTLJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl-
CID 90327
1,2,4,5-Tetramethyl-1H-imidazole
CID 74444
1-Methyl-1H-imidazole-4,5-dicarbonitrile
CID 583268
1-Butyl-5-methyl-1H-imidazole
CID 426631
1H-Imidazole, 1-butyl-4-methyl
CID 529330
1H-Imidazole-1-ethanamine, 4,5-dimethyl-, hydrochloride (1:2)
CID 75531085
1,3-Dimethylimidazol-1-ium-4-carbonitrile
CID 172457878
1,4,5-Trimethyl-1H-imidazole
CID 573598
1-Ethyl-1H-imidazole-4,5-dicarbonitrile
CID 15721926
(Z)-N'-(5-cyano-1-methyl-1H-imidazol-4-yl)-N,N-dimethylmethanimidamide
CID 10352234
(E)-N'-(5-cyano-1-methyl-1H-imidazol-4-yl)-N,N-dimethylethanimidamide
CID 145913165
2-Fluoro-4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium
CID 155932247

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)butanenitrile?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)butanenitrile (CID 62350743) is 4-(4,5-dimethylimidazol-1-yl)butanenitrile.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)butanenitrile?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)butanenitrile is Cc1ncn(CCCC#N)c1C.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)butanenitrile?
The InChIKey is UYXMLHPEGWYTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-8-9(2)12(7-11-8)6-4-3-5-10/h7H,3-4,6H2,1-2H3.
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)butanenitrile?
4-(4,5-dimethylimidazol-1-yl)butanenitrile 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 4-(4,5-dimethylimidazol-1-yl)butanenitrile is sourced from PubChem (CID 62350743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).