(E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one

C13H15NO3 — CID 56945228

IUPAC(E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one
SMILESCC(C)C/C=C(\C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-10(2)8-9-12(14(16)17)13(15)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b12-9+
InChIKeyFWLVLTSSQMEPOQ-FMIVXFBMSA-N
MW233.27 g/mol
LogP3.08
Rot. Bonds5

About (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one

(E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one (PubChem CID 56945228) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one.

Molecular Properties

Compound Name(E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one
PubChem CID56945228
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one
SMILESCC(C)C/C=C(\C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-10(2)8-9-12(14(16)17)13(15)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b12-9+
InChIKeyFWLVLTSSQMEPOQ-FMIVXFBMSA-N
XLogP3.08
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylbutanal;2-nitroethyl benzoate
CID 174592843
3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one
CID 85439668
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3-bromo-1-phenylbutane-1,2-dione
CID 23455643
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione bromide
CID 86754555
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
nitro 2-oxo-2-phenylacetate
CID 68906140

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one?
The IUPAC name of (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one (CID 56945228) is (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one.
What is the SMILES notation for (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one?
The canonical SMILES for (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one is CC(C)C/C=C(\C(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one?
The InChIKey is FWLVLTSSQMEPOQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(2)8-9-12(14(16)17)13(15)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b12-9+.
What are the key properties of (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one?
(E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one has a molecular weight of 233.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one is sourced from PubChem (CID 56945228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).