1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid

C12H10N2O4 — CID 163213891

IUPAC1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H10N2O4/c15-11(16)9(8-4-2-1-3-5-8)14-7-6-13-10(14)12(17)18/h1-7,9H,(H,15,16)(H,17,18)
InChIKeyRQELVWJEDXEHAG-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.26
Rot. Bonds4

About 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid

1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid (PubChem CID 163213891) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid
PubChem CID163213891
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H10N2O4/c15-11(16)9(8-4-2-1-3-5-8)14-7-6-13-10(14)12(17)18/h1-7,9H,(H,15,16)(H,17,18)
InChIKeyRQELVWJEDXEHAG-UHFFFAOYSA-N
XLogP1.26
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid?
The IUPAC name of 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid (CID 163213891) is 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid is O=C(O)c1nccn1C(C(=O)O)c1ccccc1.
What is the InChIKey of 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid?
The InChIKey is RQELVWJEDXEHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-11(16)9(8-4-2-1-3-5-8)14-7-6-13-10(14)12(17)18/h1-7,9H,(H,15,16)(H,17,18).
What are the key properties of 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid?
1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxy(phenyl)methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 163213891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).