propan-2-yl nitrate

C3H7NO3 — CID 15575

IUPACpropan-2-yl nitrate
SMILESCC(C)O[N+](=O)[O-]
InChIInChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3
InChIKeyGAPFWGOSHOCNBM-UHFFFAOYSA-N
MW105.09 g/mol
LogP0.60
Rot. Bonds2

About propan-2-yl nitrate

propan-2-yl nitrate (PubChem CID 15575) has the molecular formula C3H7NO3 and a molecular weight of 105.09 g/mol. Its IUPAC name is propan-2-yl nitrate.

Molecular Properties

Compound Namepropan-2-yl nitrate
PubChem CID15575
Molecular FormulaC3H7NO3
Molecular Weight105.09 g/mol
Exact Mass105.04
IUPAC Namepropan-2-yl nitrate
SMILESCC(C)O[N+](=O)[O-]
InChIInChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3
InChIKeyGAPFWGOSHOCNBM-UHFFFAOYSA-N
XLogP0.60
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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
Propylene glycol dinitrate
CID 22933
n-PROPYL NITRATE
CID 12307
1-Methylpropyl nitrite
CID 13544
Ethyl Nitrate
CID 12259
Propyl nitrite
CID 10979
Isopropyl nitrite
CID 10929
2-Butyl nitrate
CID 79123
Pentan-3-yl nitrate
CID 92403
Pentan-3-yl nitrite
CID 71320533
Cyclopropyl nitrate
CID 16065729
Cyclopropyl nitrite
CID 18329119

Frequently Asked Questions

What is the IUPAC name of propan-2-yl nitrate?
The IUPAC name of propan-2-yl nitrate (CID 15575) is propan-2-yl nitrate.
What is the SMILES notation for propan-2-yl nitrate?
The canonical SMILES for propan-2-yl nitrate is CC(C)O[N+](=O)[O-].
What is the InChIKey of propan-2-yl nitrate?
The InChIKey is GAPFWGOSHOCNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3.
What are the key properties of propan-2-yl nitrate?
propan-2-yl nitrate has a molecular weight of 105.09 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl nitrate is sourced from PubChem (CID 15575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).