2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid

C13H14N2O2 — CID 82288749

IUPAC2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
SMILESCc1ccccc1Cn1cc(C(=O)O)nc1C
InChIInChI=1S/C13H14N2O2/c1-9-5-3-4-6-11(9)7-15-8-12(13(16)17)14-10(15)2/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyBZYNGTPSKGZNFZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.25
Rot. Bonds3

About 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid

2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid (PubChem CID 82288749) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
PubChem CID82288749
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
SMILESCc1ccccc1Cn1cc(C(=O)O)nc1C
InChIInChI=1S/C13H14N2O2/c1-9-5-3-4-6-11(9)7-15-8-12(13(16)17)14-10(15)2/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyBZYNGTPSKGZNFZ-UHFFFAOYSA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604143
2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 65172846
3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 82294116
N-(benzenesulfonyl)-1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazole-4-carboxamide
CID 57055043
2-(2-methylphenyl)acetic acid
CID 67440217
3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63272591
5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 114582920
6-[(2-methylphenyl)methylamino]pyridazine-3-carboxylic acid
CID 54944511
2,3,4-trimethyl-1-[(2-methylphenyl)methyl]pyrrole
CID 63926468
3-[(2-methylphenyl)methyl]-6-phenylpyrimidin-4-one
CID 30462724
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
6-[[2-(2-methylphenyl)acetyl]amino]pyridine-2-carboxylic acid
CID 63641670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid (CID 82288749) is 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid is Cc1ccccc1Cn1cc(C(=O)O)nc1C.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid?
The InChIKey is BZYNGTPSKGZNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-5-3-4-6-11(9)7-15-8-12(13(16)17)14-10(15)2/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid?
2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 82288749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).