1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid

C12H11ClN2O2 — CID 2820820

IUPAC1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O2/c1-8-11(12(16)17)14-7-15(8)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyRULYNXJFRYYHRM-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.59
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid

1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid (PubChem CID 2820820) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid
PubChem CID2820820
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O2/c1-8-11(12(16)17)14-7-15(8)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyRULYNXJFRYYHRM-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid (CID 2820820) is 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid is Cc1c(C(=O)O)ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid?
The InChIKey is RULYNXJFRYYHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8-11(12(16)17)14-7-15(8)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid has a molecular weight of 250.69 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 2820820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).