(4S)-4-methyl-6-nitrohexan-3-one

C7H13NO3 — CID 143166775

IUPAC(4S)-4-methyl-6-nitrohexan-3-one
SMILESCCC(=O)[C@@H](C)CC[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-3-7(9)6(2)4-5-8(10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyPECASDLPNUWSSK-LURJTMIESA-N
MW159.18 g/mol
LogP1.27
Rot. Bonds5

About (4S)-4-methyl-6-nitrohexan-3-one

(4S)-4-methyl-6-nitrohexan-3-one (PubChem CID 143166775) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (4S)-4-methyl-6-nitrohexan-3-one.

Molecular Properties

Compound Name(4S)-4-methyl-6-nitrohexan-3-one
PubChem CID143166775
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(4S)-4-methyl-6-nitrohexan-3-one
SMILESCCC(=O)[C@@H](C)CC[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-3-7(9)6(2)4-5-8(10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyPECASDLPNUWSSK-LURJTMIESA-N
XLogP1.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.27
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

(4R)-4-methylheptan-3-one
CID 12696684
CID 88818947
CID 88818947
2-methyl-5-nitropentanoic acid
CID 150498188
3-methyl-5-nitropentanoic acid
CID 21425108
9-hydroxy-4,7-dimethylnonan-3-one
CID 139899444
2-ethyl-4-nitrobutan-1-ol
CID 74341087
2-ethyl-3,5-dinitropentanoic acid
CID 20534546
4-methyl-6-(3-methylbutoxy)hexan-3-one
CID 63550352
7-methoxy-4-methylheptan-3-one
CID 63548280
7-ethylsulfonyl-4-methylheptan-3-one
CID 65097723
CID 88819167
CID 88819167
4-nitrononan-3-one
CID 13140430

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-6-nitrohexan-3-one?
The IUPAC name of (4S)-4-methyl-6-nitrohexan-3-one (CID 143166775) is (4S)-4-methyl-6-nitrohexan-3-one.
What is the SMILES notation for (4S)-4-methyl-6-nitrohexan-3-one?
The canonical SMILES for (4S)-4-methyl-6-nitrohexan-3-one is CCC(=O)[C@@H](C)CC[N+](=O)[O-].
What is the InChIKey of (4S)-4-methyl-6-nitrohexan-3-one?
The InChIKey is PECASDLPNUWSSK-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-7(9)6(2)4-5-8(10)11/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (4S)-4-methyl-6-nitrohexan-3-one?
(4S)-4-methyl-6-nitrohexan-3-one has a molecular weight of 159.18 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-6-nitrohexan-3-one is sourced from PubChem (CID 143166775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).