acetonitrile;2-benzyl-1H-imidazole

C12H13N3 — CID 23033706

IUPACacetonitrile;2-benzyl-1H-imidazole
SMILESCC#N.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C10H10N2.C2H3N/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;1-2-3/h1-7H,8H2,(H,11,12);1H3
InChIKeyJLQBEFNVPQYKNP-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.53
Rot. Bonds2

About acetonitrile;2-benzyl-1H-imidazole

acetonitrile;2-benzyl-1H-imidazole (PubChem CID 23033706) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is acetonitrile;2-benzyl-1H-imidazole.

Molecular Properties

Compound Nameacetonitrile;2-benzyl-1H-imidazole
PubChem CID23033706
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Nameacetonitrile;2-benzyl-1H-imidazole
SMILESCC#N.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C10H10N2.C2H3N/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;1-2-3/h1-7H,8H2,(H,11,12);1H3
InChIKeyJLQBEFNVPQYKNP-UHFFFAOYSA-N
XLogP2.53
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze acetonitrile;2-benzyl-1H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1H-imidazole;methanedithioic acid
CID 175933096
2-benzyl-1H-imidazole;iodic acid
CID 158114999
2-benzyl-1H-imidazole;ethenyl(diphenyl)borane
CID 67927097
3-benzyl-2-(1H-imidazol-2-ylmethyl)pyridine
CID 172839136
2-[(3,5-dimethylphenyl)methyl]-1H-imidazole
CID 174788270
2-(2-phenylethyl)-1H-imidazole;hydrochloride
CID 67183879
4-(1H-imidazol-2-ylmethyl)benzenethiol
CID 174396584
2-[[4-(1H-pyrrol-2-yl)phenyl]methyl]-1H-imidazole
CID 18426038
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
N-benzyl-2-(1H-imidazol-2-yl)-N-methylethanamine
CID 91213426
2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde
CID 87890417
3-(1H-imidazol-2-yl)-2-phenyl-2-pyridin-4-ylpropanenitrile
CID 70629696

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-benzyl-1H-imidazole?
The IUPAC name of acetonitrile;2-benzyl-1H-imidazole (CID 23033706) is acetonitrile;2-benzyl-1H-imidazole.
What is the SMILES notation for acetonitrile;2-benzyl-1H-imidazole?
The canonical SMILES for acetonitrile;2-benzyl-1H-imidazole is CC#N.c1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of acetonitrile;2-benzyl-1H-imidazole?
The InChIKey is JLQBEFNVPQYKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C2H3N/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;1-2-3/h1-7H,8H2,(H,11,12);1H3.
What are the key properties of acetonitrile;2-benzyl-1H-imidazole?
acetonitrile;2-benzyl-1H-imidazole has a molecular weight of 199.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-benzyl-1H-imidazole is sourced from PubChem (CID 23033706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).