2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid

C13H14N2O2 — CID 65172846

IUPAC2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
SMILESCc1ccccc1Cn1c(C(=O)O)cnc1C
InChIInChI=1S/C13H14N2O2/c1-9-5-3-4-6-11(9)8-15-10(2)14-7-12(15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyJHBKNXHTFDYPFY-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.25
Rot. Bonds3

About 2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid

2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid (PubChem CID 65172846) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
PubChem CID65172846
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
SMILESCc1ccccc1Cn1c(C(=O)O)cnc1C
InChIInChI=1S/C13H14N2O2/c1-9-5-3-4-6-11(9)8-15-10(2)14-7-12(15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyJHBKNXHTFDYPFY-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

3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 65172636
3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 107349892
3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid
CID 116789774
3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 82294116
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 66309852
3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 105404263
3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65172957
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 130604024
2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 66139740
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid
CID 65173008
2-methyl-3-[(2-methyltetrazol-5-yl)methyl]imidazole-4-carboxylic acid
CID 107043987

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid (CID 65172846) is 2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid is Cc1ccccc1Cn1c(C(=O)O)cnc1C.
What is the InChIKey of 2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid?
The InChIKey is JHBKNXHTFDYPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-5-3-4-6-11(9)8-15-10(2)14-7-12(15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid?
2-methyl-3-[(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-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 65172846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).