3-nitro-1-phenylpropan-1-one

C9H9NO3 — CID 569491

IUPAC3-nitro-1-phenylpropan-1-one
SMILESO=C(CC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H9NO3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyPMBFWZPQKKUBSU-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.54
Rot. Bonds4

About 3-nitro-1-phenylpropan-1-one

3-nitro-1-phenylpropan-1-one (PubChem CID 569491) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-nitro-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-nitro-1-phenylpropan-1-one
PubChem CID569491
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name3-nitro-1-phenylpropan-1-one
SMILESO=C(CC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H9NO3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyPMBFWZPQKKUBSU-UHFFFAOYSA-N
XLogP1.54
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.54
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'}

Analyze 3-nitro-1-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-phenylpropan-1-one?
The IUPAC name of 3-nitro-1-phenylpropan-1-one (CID 569491) is 3-nitro-1-phenylpropan-1-one.
What is the SMILES notation for 3-nitro-1-phenylpropan-1-one?
The canonical SMILES for 3-nitro-1-phenylpropan-1-one is O=C(CC[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-nitro-1-phenylpropan-1-one?
The InChIKey is PMBFWZPQKKUBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 3-nitro-1-phenylpropan-1-one?
3-nitro-1-phenylpropan-1-one has a molecular weight of 179.18 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-phenylpropan-1-one is sourced from PubChem (CID 569491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).