1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid

C12H12N2O4 — CID 174409186

IUPAC1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.c1c[nH]cn1
InChIInChI=1S/C9H8O4.C3H4N2/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-2-5-3-4-1/h2-4H,1H3,(H,10,11)(H,12,13);1-3H,(H,4,5)
InChIKeyZOMQQIKKTNUXSE-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.80
Rot. Bonds2

About 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid

1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174409186) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid
PubChem CID174409186
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.c1c[nH]cn1
InChIInChI=1S/C9H8O4.C3H4N2/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-2-5-3-4-1/h2-4H,1H3,(H,10,11)(H,12,13);1-3H,(H,4,5)
InChIKeyZOMQQIKKTNUXSE-UHFFFAOYSA-N
XLogP1.80
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid (CID 174409186) is 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid is Cc1cc(C(=O)O)cc(C(=O)O)c1.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is ZOMQQIKKTNUXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C3H4N2/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-2-5-3-4-1/h2-4H,1H3,(H,10,11)(H,12,13);1-3H,(H,4,5).
What are the key properties of 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid?
1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174409186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).