3-hydroxybutyl nitrate

C4H9NO4 — CID 15356836

IUPAC3-hydroxybutyl nitrate
SMILESCC(O)CCO[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-4(6)2-3-9-5(7)8/h4,6H,2-3H2,1H3
InChIKeyWUKDMTQXKGFHBU-UHFFFAOYSA-N
MW135.12 g/mol
LogP-0.03
Rot. Bonds4

About 3-hydroxybutyl nitrate

3-hydroxybutyl nitrate (PubChem CID 15356836) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is 3-hydroxybutyl nitrate.

Molecular Properties

Compound Name3-hydroxybutyl nitrate
PubChem CID15356836
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name3-hydroxybutyl nitrate
SMILESCC(O)CCO[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-4(6)2-3-9-5(7)8/h4,6H,2-3H2,1H3
InChIKeyWUKDMTQXKGFHBU-UHFFFAOYSA-N
XLogP-0.03
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-hydroxybutyl nitrate 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 3-hydroxybutyl nitrate?
The IUPAC name of 3-hydroxybutyl nitrate (CID 15356836) is 3-hydroxybutyl nitrate.
What is the SMILES notation for 3-hydroxybutyl nitrate?
The canonical SMILES for 3-hydroxybutyl nitrate is CC(O)CCO[N+](=O)[O-].
What is the InChIKey of 3-hydroxybutyl nitrate?
The InChIKey is WUKDMTQXKGFHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4/c1-4(6)2-3-9-5(7)8/h4,6H,2-3H2,1H3.
What are the key properties of 3-hydroxybutyl nitrate?
3-hydroxybutyl nitrate has a molecular weight of 135.12 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl nitrate is sourced from PubChem (CID 15356836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).