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

C13H16N2O5 — CID 66573696

IUPAC(4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one
SMILESCC(=O)C[C@@H](c1ccccc1[N+](=O)[O-])C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9(16)8-11(13(2,3)15(19)20)10-6-4-5-7-12(10)14(17)18/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyIFZDORQIGMVSIO-NSHDSACASA-N
MW280.28 g/mol
LogP2.71
Rot. Bonds6

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

(4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one (PubChem CID 66573696) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one.

Molecular Properties

Compound Name(4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one
PubChem CID66573696
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one
SMILESCC(=O)C[C@@H](c1ccccc1[N+](=O)[O-])C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9(16)8-11(13(2,3)15(19)20)10-6-4-5-7-12(10)14(17)18/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyIFZDORQIGMVSIO-NSHDSACASA-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

(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
CID 11808087
(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
CID 10890927
(3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal
CID 125477130
4-(2-nitrophenyl)sulfonylpentan-2-one
CID 64705039
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate
CID 174776740
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one?
The IUPAC name of (4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one (CID 66573696) is (4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one.
What is the SMILES notation for (4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one?
The canonical SMILES for (4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one is CC(=O)C[C@@H](c1ccccc1[N+](=O)[O-])C(C)(C)[N+](=O)[O-].
What is the InChIKey of (4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one?
The InChIKey is IFZDORQIGMVSIO-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9(16)8-11(13(2,3)15(19)20)10-6-4-5-7-12(10)14(17)18/h4-7,11H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one?
(4S)-5-methyl-5-nitro-4-(2-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-(2-nitrophenyl)hexan-2-one is sourced from PubChem (CID 66573696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).