2-[(4-methylimidazol-1-yl)methyl]benzonitrile

C12H11N3 — CID 68674077

IUPAC2-[(4-methylimidazol-1-yl)methyl]benzonitrile
SMILESCc1cn(Cc2ccccc2C#N)cn1
InChIInChI=1S/C12H11N3/c1-10-7-15(9-14-10)8-12-5-3-2-4-11(12)6-13/h2-5,7,9H,8H2,1H3
InChIKeyYLHNXXDEPRJPDM-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.11
Rot. Bonds2

About 2-[(4-methylimidazol-1-yl)methyl]benzonitrile

2-[(4-methylimidazol-1-yl)methyl]benzonitrile (PubChem CID 68674077) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-[(4-methylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methylimidazol-1-yl)methyl]benzonitrile
PubChem CID68674077
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2-[(4-methylimidazol-1-yl)methyl]benzonitrile
SMILESCc1cn(Cc2ccccc2C#N)cn1
InChIInChI=1S/C12H11N3/c1-10-7-15(9-14-10)8-12-5-3-2-4-11(12)6-13/h2-5,7,9H,8H2,1H3
InChIKeyYLHNXXDEPRJPDM-UHFFFAOYSA-N
XLogP2.11
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720568
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 55029434
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219428
2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile
CID 23456707
2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309611
3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
CID 107119304
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925124
2-[[3-(1-amino-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79097872
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-methylimidazol-1-yl)methyl]benzonitrile (CID 68674077) is 2-[(4-methylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-methylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-methylimidazol-1-yl)methyl]benzonitrile is Cc1cn(Cc2ccccc2C#N)cn1.
What is the InChIKey of 2-[(4-methylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is YLHNXXDEPRJPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-10-7-15(9-14-10)8-12-5-3-2-4-11(12)6-13/h2-5,7,9H,8H2,1H3.
What are the key properties of 2-[(4-methylimidazol-1-yl)methyl]benzonitrile?
2-[(4-methylimidazol-1-yl)methyl]benzonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 68674077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).