propyl nitrate

C3H7NO3 — CID 12307

IUPACpropyl nitrate
SMILESCCCO[N+](=O)[O-]
InChIInChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3
InChIKeyJNTOKFNBDFMTIV-UHFFFAOYSA-N
MW105.09 g/mol
LogP0.60
Rot. Bonds3

About propyl nitrate

propyl nitrate (PubChem CID 12307) has the molecular formula C3H7NO3 and a molecular weight of 105.09 g/mol. Its IUPAC name is propyl nitrate.

Molecular Properties

Compound Namepropyl nitrate
PubChem CID12307
Molecular FormulaC3H7NO3
Molecular Weight105.09 g/mol
Exact Mass105.04
IUPAC Namepropyl nitrate
SMILESCCCO[N+](=O)[O-]
InChIInChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3
InChIKeyJNTOKFNBDFMTIV-UHFFFAOYSA-N
XLogP0.60
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.09
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl Nitrite
CID 8026
Butyl nitrite
CID 10996
Ethyl Nitrate
CID 12259
Propyl nitrite
CID 10979
Isopropyl nitrate
CID 15575
Isopropyl nitrite
CID 10929
Butyl nitrate
CID 13567
Diethoxy(oxo)azanium
CID 3366095
(Nitroperoxy)ethane
CID 21432635
Oxo(dipropoxy)azanium
CID 57000422
3-Fluoropropyl nitrite
CID 175269308
Ethyl nitrate-water
CID 162370932

Frequently Asked Questions

What is the IUPAC name of propyl nitrate?
The IUPAC name of propyl nitrate (CID 12307) is propyl nitrate.
What is the SMILES notation for propyl nitrate?
The canonical SMILES for propyl nitrate is CCCO[N+](=O)[O-].
What is the InChIKey of propyl nitrate?
The InChIKey is JNTOKFNBDFMTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3.
What are the key properties of propyl nitrate?
propyl nitrate has a molecular weight of 105.09 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl nitrate is sourced from PubChem (CID 12307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).