2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid

C12H13N3O2 — CID 62131138

IUPAC2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid
SMILESCc1cc(Nc2nccn2C)ccc1C(=O)O
InChIInChI=1S/C12H13N3O2/c1-8-7-9(3-4-10(8)11(16)17)14-12-13-5-6-15(12)2/h3-7H,1-2H3,(H,13,14)(H,16,17)
InChIKeyNCWMLVWSCXVDTD-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.17
Rot. Bonds3

About 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid

2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid (PubChem CID 62131138) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid
PubChem CID62131138
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid
SMILESCc1cc(Nc2nccn2C)ccc1C(=O)O
InChIInChI=1S/C12H13N3O2/c1-8-7-9(3-4-10(8)11(16)17)14-12-13-5-6-15(12)2/h3-7H,1-2H3,(H,13,14)(H,16,17)
InChIKeyNCWMLVWSCXVDTD-UHFFFAOYSA-N
XLogP2.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid?
The IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid (CID 62131138) is 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid is Cc1cc(Nc2nccn2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid?
The InChIKey is NCWMLVWSCXVDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-7-9(3-4-10(8)11(16)17)14-12-13-5-6-15(12)2/h3-7H,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid?
2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 62131138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).