1-nitropropan-1-one

C3H5NO3 — CID 57456300

IUPAC1-nitropropan-1-one
SMILESCCC(=O)[N+](=O)[O-]
InChIInChI=1S/C3H5NO3/c1-2-3(5)4(6)7/h2H2,1H3
InChIKeyVXUJTBRTBVRIIB-UHFFFAOYSA-N
MW103.08 g/mol
LogP0.20
Rot. Bonds1

About 1-nitropropan-1-one

1-nitropropan-1-one (PubChem CID 57456300) has the molecular formula C3H5NO3 and a molecular weight of 103.08 g/mol. Its IUPAC name is 1-nitropropan-1-one.

Molecular Properties

Compound Name1-nitropropan-1-one
PubChem CID57456300
Molecular FormulaC3H5NO3
Molecular Weight103.08 g/mol
Exact Mass103.03
IUPAC Name1-nitropropan-1-one
SMILESCCC(=O)[N+](=O)[O-]
InChIInChI=1S/C3H5NO3/c1-2-3(5)4(6)7/h2H2,1H3
InChIKeyVXUJTBRTBVRIIB-UHFFFAOYSA-N
XLogP0.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.08
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of 1-nitropropan-1-one?
The IUPAC name of 1-nitropropan-1-one (CID 57456300) is 1-nitropropan-1-one.
What is the SMILES notation for 1-nitropropan-1-one?
The canonical SMILES for 1-nitropropan-1-one is CCC(=O)[N+](=O)[O-].
What is the InChIKey of 1-nitropropan-1-one?
The InChIKey is VXUJTBRTBVRIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO3/c1-2-3(5)4(6)7/h2H2,1H3.
What are the key properties of 1-nitropropan-1-one?
1-nitropropan-1-one has a molecular weight of 103.08 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropropan-1-one is sourced from PubChem (CID 57456300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).