1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile

C14H12N4 — CID 112595464

IUPAC1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCc1ccc(C)c(Cn2cnc(C#N)c2C#N)c1
InChIInChI=1S/C14H12N4/c1-10-3-4-11(2)12(5-10)8-18-9-17-13(6-15)14(18)7-16/h3-5,9H,8H2,1-2H3
InChIKeyHOLSYUZHDVPPFO-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.29
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile

1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595464) has the molecular formula C14H12N4 and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID112595464
Molecular FormulaC14H12N4
Molecular Weight236.28 g/mol
Exact Mass236.11
IUPAC Name1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCc1ccc(C)c(Cn2cnc(C#N)c2C#N)c1
InChIInChI=1S/C14H12N4/c1-10-3-4-11(2)12(5-10)8-18-9-17-13(6-15)14(18)7-16/h3-5,9H,8H2,1-2H3
InChIKeyHOLSYUZHDVPPFO-UHFFFAOYSA-N
XLogP2.29
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595657
1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794628
1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 830340
2-[(2,5-dimethylphenyl)methyl]-5-methylpyrazole-3-carbonitrile
CID 83537191
1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile
CID 115944692
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate
CID 86784941
1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]imidazole-4,5-dicarbonitrile
CID 112595404
1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]imidazole-4,5-dicarbonitrile
CID 112595742
1-(thiophen-3-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595726

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile (CID 112595464) is 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile is Cc1ccc(C)c(Cn2cnc(C#N)c2C#N)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is HOLSYUZHDVPPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4/c1-10-3-4-11(2)12(5-10)8-18-9-17-13(6-15)14(18)7-16/h3-5,9H,8H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile?
1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 236.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).