5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid

C11H9ClN2O2 — CID 96594233

IUPAC5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-13-10(14-9)11(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyAZDZSBQBPWFCID-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.35
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid

5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid (PubChem CID 96594233) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid
PubChem CID96594233
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-13-10(14-9)11(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyAZDZSBQBPWFCID-UHFFFAOYSA-N
XLogP2.35
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl]-6-oxo-1H-pyridine-4-carboxylic acid
CID 71212307
5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid
CID 67437969
5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide
CID 135354689
2-[2-[(4-chlorophenyl)methyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 53214781
5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid
CID 75360702
3-(5-benzyl-1H-imidazol-2-yl)-N-[2-(4-chlorophenyl)propan-2-yl]propanamide
CID 67750367
5-(piperidin-1-ylmethyl)-1H-imidazole-2-carboxylic acid
CID 117191654
5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid
CID 117191656
5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid
CID 90717286
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
5-sulfanyl-1H-imidazole-2-carboxylic acid
CID 70391529
5-benzyl-1H-imidazole-2-carbaldehyde
CID 18354304

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid (CID 96594233) is 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid is O=C(O)c1ncc(Cc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid?
The InChIKey is AZDZSBQBPWFCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-13-10(14-9)11(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16).
What are the key properties of 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid?
5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid has a molecular weight of 236.66 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 96594233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).