3-nitro-1-phenylpentan-1-one

C11H13NO3 — CID 569965

IUPAC3-nitro-1-phenylpentan-1-one
SMILESCCC(CC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-2-10(12(14)15)8-11(13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyYLQMBGMZWJYCSW-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.31
Rot. Bonds5

About 3-nitro-1-phenylpentan-1-one

3-nitro-1-phenylpentan-1-one (PubChem CID 569965) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-nitro-1-phenylpentan-1-one.

Molecular Properties

Compound Name3-nitro-1-phenylpentan-1-one
PubChem CID569965
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-nitro-1-phenylpentan-1-one
SMILESCCC(CC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-2-10(12(14)15)8-11(13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyYLQMBGMZWJYCSW-UHFFFAOYSA-N
XLogP2.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.31
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-phenylpentan-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-phenylpentan-1-one?
The IUPAC name of 3-nitro-1-phenylpentan-1-one (CID 569965) is 3-nitro-1-phenylpentan-1-one.
What is the SMILES notation for 3-nitro-1-phenylpentan-1-one?
The canonical SMILES for 3-nitro-1-phenylpentan-1-one is CCC(CC(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 3-nitro-1-phenylpentan-1-one?
The InChIKey is YLQMBGMZWJYCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-10(12(14)15)8-11(13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of 3-nitro-1-phenylpentan-1-one?
3-nitro-1-phenylpentan-1-one has a molecular weight of 207.23 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-phenylpentan-1-one is sourced from PubChem (CID 569965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).