1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile

C15H14N4 — CID 112595657

IUPAC1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCc1cc(C)c(Cn2cnc(C#N)c2C#N)c(C)c1
InChIInChI=1S/C15H14N4/c1-10-4-11(2)13(12(3)5-10)8-19-9-18-14(6-16)15(19)7-17/h4-5,9H,8H2,1-3H3
InChIKeyPSWJLKPPAOXPOJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.60
Rot. Bonds2

About 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile

1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595657) has the molecular formula C15H14N4 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID112595657
Molecular FormulaC15H14N4
Molecular Weight250.30 g/mol
Exact Mass250.12
IUPAC Name1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCc1cc(C)c(Cn2cnc(C#N)c2C#N)c(C)c1
InChIInChI=1S/C15H14N4/c1-10-4-11(2)13(12(3)5-10)8-19-9-18-14(6-16)15(19)7-17/h4-5,9H,8H2,1-3H3
InChIKeyPSWJLKPPAOXPOJ-UHFFFAOYSA-N
XLogP2.60
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595464
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
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-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
1-prop-2-ynylimidazole-4,5-dicarbonitrile
CID 112595691
1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223
1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595298
1-[2-(dimethylamino)ethyl]imidazole-4,5-dicarbonitrile
CID 112595521
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
1-(1,3-thiazol-4-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595584

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile (CID 112595657) is 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile is Cc1cc(C)c(Cn2cnc(C#N)c2C#N)c(C)c1.
What is the InChIKey of 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is PSWJLKPPAOXPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4/c1-10-4-11(2)13(12(3)5-10)8-19-9-18-14(6-16)15(19)7-17/h4-5,9H,8H2,1-3H3.
What are the key properties of 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile?
1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 250.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).