1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid

C13H14N2O2 — CID 151999983

IUPAC1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid
SMILESCCc1ccc(Cn2ccnc2C(=O)O)cc1
InChIInChI=1S/C13H14N2O2/c1-2-10-3-5-11(6-4-10)9-15-8-7-14-12(15)13(16)17/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyUGMFGYDFGYQSNV-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.19
Rot. Bonds4

About 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid

1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid (PubChem CID 151999983) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid
PubChem CID151999983
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid
SMILESCCc1ccc(Cn2ccnc2C(=O)O)cc1
InChIInChI=1S/C13H14N2O2/c1-2-10-3-5-11(6-4-10)9-15-8-7-14-12(15)13(16)17/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyUGMFGYDFGYQSNV-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid?
The IUPAC name of 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid (CID 151999983) is 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid is CCc1ccc(Cn2ccnc2C(=O)O)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid?
The InChIKey is UGMFGYDFGYQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-10-3-5-11(6-4-10)9-15-8-7-14-12(15)13(16)17/h3-8H,2,9H2,1H3,(H,16,17).
What are the key properties of 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid?
1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 151999983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).