2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one

C11H17NO4 — CID 10398828

IUPAC2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one
SMILESCC(=O)C(C)(C[N+](=O)[O-])C1CCCCC1=O
InChIInChI=1S/C11H17NO4/c1-8(13)11(2,7-12(15)16)9-5-3-4-6-10(9)14/h9H,3-7H2,1-2H3
InChIKeyCKEOJBZHJGVHGY-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.62
Rot. Bonds4

About 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one

2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one (PubChem CID 10398828) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one
PubChem CID10398828
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one
SMILESCC(=O)C(C)(C[N+](=O)[O-])C1CCCCC1=O
InChIInChI=1S/C11H17NO4/c1-8(13)11(2,7-12(15)16)9-5-3-4-6-10(9)14/h9H,3-7H2,1-2H3
InChIKeyCKEOJBZHJGVHGY-UHFFFAOYSA-N
XLogP1.62
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexan-1-one
CID 14936116
tert-butyl N-[2-hydroxy-2-(2-oxocyclohexyl)propyl]carbamate
CID 10683531
2-(4-nitrobutanoyl)cyclohexan-1-one
CID 580354
[3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid
CID 70544910
2,2-difluoro-2-(2-oxocyclohexyl)acetic acid
CID 84719815
(2S)-2-(trifluoromethyl)cyclohexan-1-one
CID 7021848
2-(2-methoxypropan-2-yl)cyclopentan-1-one
CID 13014764
2-(2,3,3-trimethylbutan-2-yl)cyclopentan-1-one
CID 23559828
2-acetylcyclododecan-1-one
CID 4255606
magnesium 2-nitrocyclohexan-1-one
CID 21425109
(2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one
CID 86324690
2-acetylcycloheptane-1,3-dione
CID 15535129

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one?
The IUPAC name of 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one (CID 10398828) is 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one?
The canonical SMILES for 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one is CC(=O)C(C)(C[N+](=O)[O-])C1CCCCC1=O.
What is the InChIKey of 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one?
The InChIKey is CKEOJBZHJGVHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(13)11(2,7-12(15)16)9-5-3-4-6-10(9)14/h9H,3-7H2,1-2H3.
What are the key properties of 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one?
2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one has a molecular weight of 227.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 10398828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).