5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid

C12H10N2O4 — CID 68746117

IUPAC5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid
SMILESCn1ccnc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H10N2O4/c1-14-3-2-13-10(14)7-4-8(11(15)16)6-9(5-7)12(17)18/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyVBKCIPMHNHJFGF-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.48
Rot. Bonds3

About 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid

5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 68746117) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID68746117
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid
SMILESCn1ccnc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H10N2O4/c1-14-3-2-13-10(14)7-4-8(11(15)16)6-9(5-7)12(17)18/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyVBKCIPMHNHJFGF-UHFFFAOYSA-N
XLogP1.48
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid (CID 68746117) is 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid is Cn1ccnc1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is VBKCIPMHNHJFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-14-3-2-13-10(14)7-4-8(11(15)16)6-9(5-7)12(17)18/h2-6H,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid?
5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 68746117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).