2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid

C13H14N2O2 — CID 82474315

IUPAC2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid
SMILESCc1ccc(-n2cnc(CC(=O)O)c2)cc1C
InChIInChI=1S/C13H14N2O2/c1-9-3-4-12(5-10(9)2)15-7-11(14-8-15)6-13(16)17/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyVCKOAGJENZGAHL-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.12
Rot. Bonds3

About 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid

2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid (PubChem CID 82474315) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid
PubChem CID82474315
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid
SMILESCc1ccc(-n2cnc(CC(=O)O)c2)cc1C
InChIInChI=1S/C13H14N2O2/c1-9-3-4-12(5-10(9)2)15-7-11(14-8-15)6-13(16)17/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyVCKOAGJENZGAHL-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid (CID 82474315) is 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid is Cc1ccc(-n2cnc(CC(=O)O)c2)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid?
The InChIKey is VCKOAGJENZGAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-3-4-12(5-10(9)2)15-7-11(14-8-15)6-13(16)17/h3-5,7-8H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid?
2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid has a molecular weight of 230.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)imidazol-4-yl]acetic acid is sourced from PubChem (CID 82474315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).