1-butylimidazole-4,5-diol

C7H12N2O2 — CID 143850613

IUPAC1-butylimidazole-4,5-diol
SMILESCCCCn1cnc(O)c1O
InChIInChI=1S/C7H12N2O2/c1-2-3-4-9-5-8-6(10)7(9)11/h5,10-11H,2-4H2,1H3
InChIKeyPGPWTQKVPOEQQJ-UHFFFAOYSA-N
MW156.19 g/mol
LogP1.09
Rot. Bonds3

About 1-butylimidazole-4,5-diol

1-butylimidazole-4,5-diol (PubChem CID 143850613) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 1-butylimidazole-4,5-diol.

Molecular Properties

Compound Name1-butylimidazole-4,5-diol
PubChem CID143850613
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name1-butylimidazole-4,5-diol
SMILESCCCCn1cnc(O)c1O
InChIInChI=1S/C7H12N2O2/c1-2-3-4-9-5-8-6(10)7(9)11/h5,10-11H,2-4H2,1H3
InChIKeyPGPWTQKVPOEQQJ-UHFFFAOYSA-N
XLogP1.09
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-butylimidazole-4,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butylimidazole-4,5-diol?
The IUPAC name of 1-butylimidazole-4,5-diol (CID 143850613) is 1-butylimidazole-4,5-diol.
What is the SMILES notation for 1-butylimidazole-4,5-diol?
The canonical SMILES for 1-butylimidazole-4,5-diol is CCCCn1cnc(O)c1O.
What is the InChIKey of 1-butylimidazole-4,5-diol?
The InChIKey is PGPWTQKVPOEQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-2-3-4-9-5-8-6(10)7(9)11/h5,10-11H,2-4H2,1H3.
What are the key properties of 1-butylimidazole-4,5-diol?
1-butylimidazole-4,5-diol has a molecular weight of 156.19 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylimidazole-4,5-diol is sourced from PubChem (CID 143850613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).