5-Methyl-5-nitro-4-phenylhexan-2-one

C13H17NO3 — CID 12737427

IUPAC5-methyl-5-nitro-4-phenylhexan-2-one
SMILESCC(=O)CC(C1=CC=CC=C1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-10(15)9-12(13(2,3)14(16)17)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3
InChIKeyINLJAOQIYLPYHA-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.00
Rot. Bonds4

About 5-Methyl-5-nitro-4-phenylhexan-2-one

5-Methyl-5-nitro-4-phenylhexan-2-one (PubChem CID 12737427) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-methyl-5-nitro-4-phenylhexan-2-one.

Molecular Properties

Compound Name5-Methyl-5-nitro-4-phenylhexan-2-one
PubChem CID12737427
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-methyl-5-nitro-4-phenylhexan-2-one
SMILESCC(=O)CC(C1=CC=CC=C1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-10(15)9-12(13(2,3)14(16)17)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3
InChIKeyINLJAOQIYLPYHA-UHFFFAOYSA-N
XLogP2.00
TPSA62.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity288

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.00
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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Related Compounds

5-Nitro-3,4-diphenyl-hexan-2-one
CID 3104620
(2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one
CID 822401
3-[4-(2-Methylpropyl)phenyl]-1-nitrobutan-2-one
CID 46933424
(Z)-5-nitro-6-phenylhex-5-en-2-one
CID 70681990
(S)-2-[(R)-alpha-(Nitromethyl)-4-(trifluoromethyl)benzyl]cyclohexanone
CID 11174497
(2S)-2-[1-(4-Fluorophenyl)-2-nitroethyl]cyclohexan-1-one
CID 53381063
(2R)-2-(2-fluorophenyl)-1-nitrohexan-3-one
CID 89542417
5-Nitro-4-phenylpentan-2-one
CID 311840
(4R)-5-nitro-4-phenylpentan-2-one
CID 6991252
(R)-2,2-Dimethyl-4-nitro-3-phenylbutanal
CID 11535893
(S)-2,2-dimethyl-4-nitro-3-phenylbutanal
CID 53230401
1,7-Diphenyl-4-ethyl-4-nitro-1,7-heptanedione
CID 5086211

Frequently Asked Questions

What is the IUPAC name of 5-Methyl-5-nitro-4-phenylhexan-2-one?
The IUPAC name of 5-Methyl-5-nitro-4-phenylhexan-2-one (CID 12737427) is 5-methyl-5-nitro-4-phenylhexan-2-one.
What is the SMILES notation for 5-Methyl-5-nitro-4-phenylhexan-2-one?
The canonical SMILES for 5-Methyl-5-nitro-4-phenylhexan-2-one is CC(=O)CC(C1=CC=CC=C1)C(C)(C)[N+](=O)[O-].
What is the InChIKey of 5-Methyl-5-nitro-4-phenylhexan-2-one?
The InChIKey is INLJAOQIYLPYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)9-12(13(2,3)14(16)17)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3.
What are the key properties of 5-Methyl-5-nitro-4-phenylhexan-2-one?
5-Methyl-5-nitro-4-phenylhexan-2-one has a molecular weight of 235.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Methyl-5-nitro-4-phenylhexan-2-one is sourced from PubChem (CID 12737427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).