1-methoxypropan-2-yl nitrate

C4H9NO4 — CID 19862191

IUPAC1-methoxypropan-2-yl nitrate
SMILESCOCC(C)O[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-4(3-8-2)9-5(6)7/h4H,3H2,1-2H3
InChIKeyVKOAIJXMGWDDKT-UHFFFAOYSA-N
MW135.12 g/mol
LogP0.23
Rot. Bonds4

About 1-methoxypropan-2-yl nitrate

1-methoxypropan-2-yl nitrate (PubChem CID 19862191) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is 1-methoxypropan-2-yl nitrate.

Molecular Properties

Compound Name1-methoxypropan-2-yl nitrate
PubChem CID19862191
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name1-methoxypropan-2-yl nitrate
SMILESCOCC(C)O[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-4(3-8-2)9-5(6)7/h4H,3H2,1-2H3
InChIKeyVKOAIJXMGWDDKT-UHFFFAOYSA-N
XLogP0.23
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 50.23
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl nitrate?
The IUPAC name of 1-methoxypropan-2-yl nitrate (CID 19862191) is 1-methoxypropan-2-yl nitrate.
What is the SMILES notation for 1-methoxypropan-2-yl nitrate?
The canonical SMILES for 1-methoxypropan-2-yl nitrate is COCC(C)O[N+](=O)[O-].
What is the InChIKey of 1-methoxypropan-2-yl nitrate?
The InChIKey is VKOAIJXMGWDDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4/c1-4(3-8-2)9-5(6)7/h4H,3H2,1-2H3.
What are the key properties of 1-methoxypropan-2-yl nitrate?
1-methoxypropan-2-yl nitrate has a molecular weight of 135.12 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl nitrate is sourced from PubChem (CID 19862191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).