4-hydroxybutan-2-yl nitrate

C4H9NO4 — CID 122699892

IUPAC4-hydroxybutan-2-yl nitrate
SMILESCC(CCO)O[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-4(2-3-6)9-5(7)8/h4,6H,2-3H2,1H3
InChIKeyFOHXKGXDMSQVTH-UHFFFAOYSA-N
MW135.12 g/mol
LogP-0.03
Rot. Bonds4

About 4-hydroxybutan-2-yl nitrate

4-hydroxybutan-2-yl nitrate (PubChem CID 122699892) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is 4-hydroxybutan-2-yl nitrate.

Molecular Properties

Compound Name4-hydroxybutan-2-yl nitrate
PubChem CID122699892
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name4-hydroxybutan-2-yl nitrate
SMILESCC(CCO)O[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-4(2-3-6)9-5(7)8/h4,6H,2-3H2,1H3
InChIKeyFOHXKGXDMSQVTH-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 4-hydroxybutan-2-yl nitrate with MolForge

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

Launch Full Analysis

Related Compounds

hydroxy-(4-hydroxybutan-2-yloxy)-oxoazanium
CID 101015590
5-methoxyhexan-2-yl nitrate
CID 20669423
5-methylheptan-2-yl nitrate
CID 139910400
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
1-trimethylsilylpropan-2-yl nitrate
CID 142640310
[(3S)-7-hydroxyheptan-3-yl] nitrate
CID 59370631
1-(3-methylbutoxy)propan-2-yl nitrate
CID 59509516
7-nitrooxy-3-oxooctanoic acid
CID 87498204
(3R)-3-[(2R)-4-hydroxybutan-2-yl]oxybutan-1-ol
CID 56841193
(3S)-3-[(2R)-4-hydroxybutan-2-yl]oxybutan-1-ol
CID 56841194
3-bromo-4-nitropentan-1-ol
CID 174456349
1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
CID 59614875

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutan-2-yl nitrate?
The IUPAC name of 4-hydroxybutan-2-yl nitrate (CID 122699892) is 4-hydroxybutan-2-yl nitrate.
What is the SMILES notation for 4-hydroxybutan-2-yl nitrate?
The canonical SMILES for 4-hydroxybutan-2-yl nitrate is CC(CCO)O[N+](=O)[O-].
What is the InChIKey of 4-hydroxybutan-2-yl nitrate?
The InChIKey is FOHXKGXDMSQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4/c1-4(2-3-6)9-5(7)8/h4,6H,2-3H2,1H3.
What are the key properties of 4-hydroxybutan-2-yl nitrate?
4-hydroxybutan-2-yl 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 4-hydroxybutan-2-yl nitrate is sourced from PubChem (CID 122699892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).