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

C14H13N3 — CID 82561564

IUPAC4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2C2CC2)cc1
InChIInChI=1S/C14H13N3/c15-9-11-1-3-12(4-2-11)10-17-8-7-16-14(17)13-5-6-13/h1-4,7-8,13H,5-6,10H2
InChIKeyGEGJMYCFKMNFPP-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.68
Rot. Bonds3

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

4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile (PubChem CID 82561564) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile
PubChem CID82561564
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2C2CC2)cc1
InChIInChI=1S/C14H13N3/c15-9-11-1-3-12(4-2-11)10-17-8-7-16-14(17)13-5-6-13/h1-4,7-8,13H,5-6,10H2
InChIKeyGEGJMYCFKMNFPP-UHFFFAOYSA-N
XLogP2.68
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile
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1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid
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4-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-1-methylpiperidine
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4-[[2-[(4-chlorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561420
4-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzonitrile
CID 67058001
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561404
4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile
CID 103551851
4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 55048804
4-[[2-(4-bromophenoxy)imidazol-1-yl]methyl]benzonitrile
CID 54020361
4-[[2-(2,3-dichlorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561753

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile (CID 82561564) is 4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ccnc2C2CC2)cc1.
What is the InChIKey of 4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is GEGJMYCFKMNFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c15-9-11-1-3-12(4-2-11)10-17-8-7-16-14(17)13-5-6-13/h1-4,7-8,13H,5-6,10H2.
What are the key properties of 4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile?
4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile has a molecular weight of 223.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 82561564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).