(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one

C13H16N2O5 — CID 11808087

IUPAC(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
SMILESCC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9(16)8-12(13(2,3)15(19)20)10-4-6-11(7-5-10)14(17)18/h4-7,12H,8H2,1-3H3/t12-/m0/s1
InChIKeyAVQYTKVFOZILOR-LBPRGKRZSA-N
MW280.28 g/mol
LogP2.71
Rot. Bonds6

About (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one

(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one (PubChem CID 11808087) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one.

Molecular Properties

Compound Name(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
PubChem CID11808087
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
SMILESCC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9(16)8-12(13(2,3)15(19)20)10-4-6-11(7-5-10)14(17)18/h4-7,12H,8H2,1-3H3/t12-/m0/s1
InChIKeyAVQYTKVFOZILOR-LBPRGKRZSA-N
XLogP2.71
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one
CID 16720259
(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
CID 10890927
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
CID 144859110
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
4-bromo-4-(4-nitrophenyl)pentan-2-one
CID 11000620
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
2-(4-nitrophenyl)butanedioate
CID 4632512

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one?
The IUPAC name of (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one (CID 11808087) is (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one.
What is the SMILES notation for (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one?
The canonical SMILES for (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one is CC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)C(C)(C)[N+](=O)[O-].
What is the InChIKey of (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one?
The InChIKey is AVQYTKVFOZILOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9(16)8-12(13(2,3)15(19)20)10-4-6-11(7-5-10)14(17)18/h4-7,12H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one?
(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one has a molecular weight of 280.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one is sourced from PubChem (CID 11808087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).