1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid

C12H9BrN2O4 — CID 834031

IUPAC1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1ncn(Cc2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C12H9BrN2O4/c13-8-3-1-7(2-4-8)5-15-6-14-9(11(16)17)10(15)12(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyCUSOITOQLPMJNP-UHFFFAOYSA-N
MW325.12 g/mol
LogP2.09
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid

1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid (PubChem CID 834031) has the molecular formula C12H9BrN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid
PubChem CID834031
Molecular FormulaC12H9BrN2O4
Molecular Weight325.12 g/mol
Exact Mass323.97
IUPAC Name1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1ncn(Cc2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C12H9BrN2O4/c13-8-3-1-7(2-4-8)5-15-6-14-9(11(16)17)10(15)12(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyCUSOITOQLPMJNP-UHFFFAOYSA-N
XLogP2.09
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid (CID 834031) is 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid is O=C(O)c1ncn(Cc2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid?
The InChIKey is CUSOITOQLPMJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4/c13-8-3-1-7(2-4-8)5-15-6-14-9(11(16)17)10(15)12(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19).
What are the key properties of 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid?
1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid has a molecular weight of 325.12 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 834031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).