1-butyl-2-phenylimidazole-4-carboxylic acid

C14H16N2O2 — CID 142669495

IUPAC1-butyl-2-phenylimidazole-4-carboxylic acid
SMILESCCCCn1cc(C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-2-3-9-16-10-12(14(17)18)15-13(16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18)
InChIKeyPNIQHBOTIMYJFG-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.05
Rot. Bonds5

About 1-butyl-2-phenylimidazole-4-carboxylic acid

1-butyl-2-phenylimidazole-4-carboxylic acid (PubChem CID 142669495) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-butyl-2-phenylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-phenylimidazole-4-carboxylic acid
PubChem CID142669495
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-butyl-2-phenylimidazole-4-carboxylic acid
SMILESCCCCn1cc(C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-2-3-9-16-10-12(14(17)18)15-13(16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18)
InChIKeyPNIQHBOTIMYJFG-UHFFFAOYSA-N
XLogP3.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-phenylimidazole-4-carboxylic acid?
The IUPAC name of 1-butyl-2-phenylimidazole-4-carboxylic acid (CID 142669495) is 1-butyl-2-phenylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-2-phenylimidazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-2-phenylimidazole-4-carboxylic acid is CCCCn1cc(C(=O)O)nc1-c1ccccc1.
What is the InChIKey of 1-butyl-2-phenylimidazole-4-carboxylic acid?
The InChIKey is PNIQHBOTIMYJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-3-9-16-10-12(14(17)18)15-13(16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18).
What are the key properties of 1-butyl-2-phenylimidazole-4-carboxylic acid?
1-butyl-2-phenylimidazole-4-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-phenylimidazole-4-carboxylic acid is sourced from PubChem (CID 142669495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).