2-nitro-1-phenylpentan-3-one

C11H13NO3 — CID 12673953

IUPAC2-nitro-1-phenylpentan-3-one
SMILESCCC(=O)C(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-2-11(13)10(12(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyMEIYACPOJUAARF-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.85
Rot. Bonds5

About 2-nitro-1-phenylpentan-3-one

2-nitro-1-phenylpentan-3-one (PubChem CID 12673953) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-nitro-1-phenylpentan-3-one.

Molecular Properties

Compound Name2-nitro-1-phenylpentan-3-one
PubChem CID12673953
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-nitro-1-phenylpentan-3-one
SMILESCCC(=O)C(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-2-11(13)10(12(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyMEIYACPOJUAARF-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
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 2-nitro-1-phenylpentan-3-one?
The IUPAC name of 2-nitro-1-phenylpentan-3-one (CID 12673953) is 2-nitro-1-phenylpentan-3-one.
What is the SMILES notation for 2-nitro-1-phenylpentan-3-one?
The canonical SMILES for 2-nitro-1-phenylpentan-3-one is CCC(=O)C(Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-phenylpentan-3-one?
The InChIKey is MEIYACPOJUAARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-11(13)10(12(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of 2-nitro-1-phenylpentan-3-one?
2-nitro-1-phenylpentan-3-one has a molecular weight of 207.23 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-phenylpentan-3-one is sourced from PubChem (CID 12673953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).