(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one

C13H16ClNO3 — CID 10890927

IUPAC(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
SMILESCC(=O)C[C@@H](c1ccc(Cl)cc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO3/c1-9(16)8-12(13(2,3)15(17)18)10-4-6-11(14)7-5-10/h4-7,12H,8H2,1-3H3/t12-/m0/s1
InChIKeyJAQIOHFCDUOSQK-LBPRGKRZSA-N
MW269.73 g/mol
LogP3.46
Rot. Bonds5

About (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one

(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one (PubChem CID 10890927) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
PubChem CID10890927
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
SMILESCC(=O)C[C@@H](c1ccc(Cl)cc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO3/c1-9(16)8-12(13(2,3)15(17)18)10-4-6-11(14)7-5-10/h4-7,12H,8H2,1-3H3/t12-/m0/s1
InChIKeyJAQIOHFCDUOSQK-LBPRGKRZSA-N
XLogP3.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.46
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

4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one
CID 16720259
(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
CID 11808087
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
4-(4-chlorophenyl)-4-(methylamino)butan-2-one
CID 116955972
(4R)-4-(4-chlorophenyl)hex-5-yn-2-one
CID 134861874
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
[1-(4-chlorophenyl)-2-nitropropyl] acetate
CID 11043413
diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 102142119
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one?
The IUPAC name of (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one (CID 10890927) is (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one is CC(=O)C[C@@H](c1ccc(Cl)cc1)C(C)(C)[N+](=O)[O-].
What is the InChIKey of (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one?
The InChIKey is JAQIOHFCDUOSQK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(16)8-12(13(2,3)15(17)18)10-4-6-11(14)7-5-10/h4-7,12H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one?
(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one has a molecular weight of 269.73 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one is sourced from PubChem (CID 10890927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).