4-methyl-6-nitro-5-phenylhexan-3-one

C13H17NO3 — CID 12718810

IUPAC4-methyl-6-nitro-5-phenylhexan-3-one
SMILESCCC(=O)C(C)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-13(15)10(2)12(9-14(16)17)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyGVGDRJMNSIGJAG-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.66
Rot. Bonds6

About 4-methyl-6-nitro-5-phenylhexan-3-one

4-methyl-6-nitro-5-phenylhexan-3-one (PubChem CID 12718810) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-methyl-6-nitro-5-phenylhexan-3-one.

Molecular Properties

Compound Name4-methyl-6-nitro-5-phenylhexan-3-one
PubChem CID12718810
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-methyl-6-nitro-5-phenylhexan-3-one
SMILESCCC(=O)C(C)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-13(15)10(2)12(9-14(16)17)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyGVGDRJMNSIGJAG-UHFFFAOYSA-N
XLogP2.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.66
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 4-methyl-6-nitro-5-phenylhexan-3-one?
The IUPAC name of 4-methyl-6-nitro-5-phenylhexan-3-one (CID 12718810) is 4-methyl-6-nitro-5-phenylhexan-3-one.
What is the SMILES notation for 4-methyl-6-nitro-5-phenylhexan-3-one?
The canonical SMILES for 4-methyl-6-nitro-5-phenylhexan-3-one is CCC(=O)C(C)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-methyl-6-nitro-5-phenylhexan-3-one?
The InChIKey is GVGDRJMNSIGJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-13(15)10(2)12(9-14(16)17)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3.
What are the key properties of 4-methyl-6-nitro-5-phenylhexan-3-one?
4-methyl-6-nitro-5-phenylhexan-3-one has a molecular weight of 235.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-nitro-5-phenylhexan-3-one is sourced from PubChem (CID 12718810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).