3-butylimidazole-4-carboxylic acid

C8H12N2O2 — CID 14460718

IUPAC3-butylimidazole-4-carboxylic acid
SMILESCCCCn1cncc1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-2-3-4-10-6-9-5-7(10)8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyBKCCAQWLCVNHLW-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.38
Rot. Bonds4

About 3-butylimidazole-4-carboxylic acid

3-butylimidazole-4-carboxylic acid (PubChem CID 14460718) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-butylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-butylimidazole-4-carboxylic acid
PubChem CID14460718
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-butylimidazole-4-carboxylic acid
SMILESCCCCn1cncc1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-2-3-4-10-6-9-5-7(10)8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyBKCCAQWLCVNHLW-UHFFFAOYSA-N
XLogP1.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butylimidazole-4-carboxylic acid?
The IUPAC name of 3-butylimidazole-4-carboxylic acid (CID 14460718) is 3-butylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-butylimidazole-4-carboxylic acid?
The canonical SMILES for 3-butylimidazole-4-carboxylic acid is CCCCn1cncc1C(=O)O.
What is the InChIKey of 3-butylimidazole-4-carboxylic acid?
The InChIKey is BKCCAQWLCVNHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-4-10-6-9-5-7(10)8(11)12/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-butylimidazole-4-carboxylic acid?
3-butylimidazole-4-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylimidazole-4-carboxylic acid is sourced from PubChem (CID 14460718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).