2-(3-methyl-2H-imidazol-1-yl)acetonitrile

C6H9N3 — CID 23001132

IUPAC2-(3-methyl-2H-imidazol-1-yl)acetonitrile
SMILESCN1C=CN(CC#N)C1
InChIInChI=1S/C6H9N3/c1-8-4-5-9(6-8)3-2-7/h4-5H,3,6H2,1H3
InChIKeyGXSNIERAZJAQRZ-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.19
Rot. Bonds1

About 2-(3-methyl-2H-imidazol-1-yl)acetonitrile

2-(3-methyl-2H-imidazol-1-yl)acetonitrile (PubChem CID 23001132) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 2-(3-methyl-2H-imidazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-2H-imidazol-1-yl)acetonitrile
PubChem CID23001132
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name2-(3-methyl-2H-imidazol-1-yl)acetonitrile
SMILESCN1C=CN(CC#N)C1
InChIInChI=1S/C6H9N3/c1-8-4-5-9(6-8)3-2-7/h4-5H,3,6H2,1H3
InChIKeyGXSNIERAZJAQRZ-UHFFFAOYSA-N
XLogP0.19
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole, 2,3-dihydro-1,3-dimethyl-
CID 5242259
1,3-Diethyl-2,3-dihydro-1H-imidazole
CID 19358755
1-Vinyl-3-ethyl imidazole
CID 19358762
1-Propyl-3-methylimidazole
CID 21917382
1-Ethyl-2,3-dimethyl-2,3-dihydro-1H-imidazole--hydrogen bromide (1/1)
CID 60196374
1-ethenyl-3-methyl-2H-imidazole
CID 3014750
1-ethyl-3-methyl-2H-imidazole
CID 5245486
1,2,3-Trimethyl-imidazole
CID 18006468
2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile
CID 23001135
(1,3-Dimethyl-2,3-dihydroimidazol-2-yl)silver
CID 132277949
Imidazole, tetrahydro-1,3-dimethyl-2-methylene-
CID 144309
1-Ethyl-2-fluoro-3-methyl-2,3-dihydro-1H-imidazole
CID 45087417

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)acetonitrile?
The IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)acetonitrile (CID 23001132) is 2-(3-methyl-2H-imidazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-methyl-2H-imidazol-1-yl)acetonitrile?
The canonical SMILES for 2-(3-methyl-2H-imidazol-1-yl)acetonitrile is CN1C=CN(CC#N)C1.
What is the InChIKey of 2-(3-methyl-2H-imidazol-1-yl)acetonitrile?
The InChIKey is GXSNIERAZJAQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-8-4-5-9(6-8)3-2-7/h4-5H,3,6H2,1H3.
What are the key properties of 2-(3-methyl-2H-imidazol-1-yl)acetonitrile?
2-(3-methyl-2H-imidazol-1-yl)acetonitrile has a molecular weight of 123.16 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2H-imidazol-1-yl)acetonitrile is sourced from PubChem (CID 23001132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).