2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid

C12H10N2O5 — CID 102139891

IUPAC2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid
SMILESCOc1cccc(-c2nc(C(=O)O)c(C(=O)O)[nH]2)c1
InChIInChI=1S/C12H10N2O5/c1-19-7-4-2-3-6(5-7)10-13-8(11(15)16)9(14-10)12(17)18/h2-5H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNGUQADCWNFZFNI-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.48
Rot. Bonds4

About 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid

2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid (PubChem CID 102139891) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid
PubChem CID102139891
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid
SMILESCOc1cccc(-c2nc(C(=O)O)c(C(=O)O)[nH]2)c1
InChIInChI=1S/C12H10N2O5/c1-19-7-4-2-3-6(5-7)10-13-8(11(15)16)9(14-10)12(17)18/h2-5H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNGUQADCWNFZFNI-UHFFFAOYSA-N
XLogP1.48
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid?
The IUPAC name of 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid (CID 102139891) is 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid is COc1cccc(-c2nc(C(=O)O)c(C(=O)O)[nH]2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid?
The InChIKey is NGUQADCWNFZFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-19-7-4-2-3-6(5-7)10-13-8(11(15)16)9(14-10)12(17)18/h2-5H,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid?
2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid has a molecular weight of 262.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 102139891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).