3-hydroxypropyl nitrate

C3H7NO4 — CID 10011893

IUPAC3-hydroxypropyl nitrate
SMILESO=[N+]([O-])OCCCO
InChIInChI=1S/C3H7NO4/c5-2-1-3-8-4(6)7/h5H,1-3H2
InChIKeyPTMLFFXFTRSBJW-UHFFFAOYSA-N
MW121.09 g/mol
LogP-0.42
Rot. Bonds4

About 3-hydroxypropyl nitrate

3-hydroxypropyl nitrate (PubChem CID 10011893) has the molecular formula C3H7NO4 and a molecular weight of 121.09 g/mol. Its IUPAC name is 3-hydroxypropyl nitrate.

Molecular Properties

Compound Name3-hydroxypropyl nitrate
PubChem CID10011893
Molecular FormulaC3H7NO4
Molecular Weight121.09 g/mol
Exact Mass121.04
IUPAC Name3-hydroxypropyl nitrate
SMILESO=[N+]([O-])OCCCO
InChIInChI=1S/C3H7NO4/c5-2-1-3-8-4(6)7/h5H,1-3H2
InChIKeyPTMLFFXFTRSBJW-UHFFFAOYSA-N
XLogP-0.42
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glycerol 2-mononitrate
CID 69280
Glycerol 1-mononitrate
CID 12211
Pentaerythritol mononitrate
CID 150933
[(2S)-2,3-dihydroxypropyl] nitrate
CID 53902179
Nitrous acid, 2,3-dihydroxypropyl ester
CID 10307857
2-Hydroxy-1-methyl ethyl nitrite
CID 89990149
Trimethylenglykoldinitrat
CID 129632799
Methylol ethane trinitrate
CID 129763908
1,3-Dihydroxypropan-2-yl nitrite
CID 10192565
[3-Hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite
CID 15788596
[3-Hydroxy-2-(hydroxymethyl)propyl] nitrate
CID 20495181
Bis(3-hydroxypropoxy)-oxoazanium
CID 57279533

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl nitrate?
The IUPAC name of 3-hydroxypropyl nitrate (CID 10011893) is 3-hydroxypropyl nitrate.
What is the SMILES notation for 3-hydroxypropyl nitrate?
The canonical SMILES for 3-hydroxypropyl nitrate is O=[N+]([O-])OCCCO.
What is the InChIKey of 3-hydroxypropyl nitrate?
The InChIKey is PTMLFFXFTRSBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO4/c5-2-1-3-8-4(6)7/h5H,1-3H2.
What are the key properties of 3-hydroxypropyl nitrate?
3-hydroxypropyl nitrate has a molecular weight of 121.09 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl nitrate is sourced from PubChem (CID 10011893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).