2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione

C14H13NO7S — CID 22498045

IUPAC2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccccc1S(=O)(=O)C[N+](=O)[O-]
InChIInChI=1S/C14H13NO7S/c16-10-5-3-6-11(17)13(10)14(18)9-4-1-2-7-12(9)23(21,22)8-15(19)20/h1-2,4,7,13H,3,5-6,8H2
InChIKeyFLUQKKYXPZWLBZ-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.82
Rot. Bonds5

About 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione

2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione (PubChem CID 22498045) has the molecular formula C14H13NO7S and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione
PubChem CID22498045
Molecular FormulaC14H13NO7S
Molecular Weight339.33 g/mol
Exact Mass339.04
IUPAC Name2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccccc1S(=O)(=O)C[N+](=O)[O-]
InChIInChI=1S/C14H13NO7S/c16-10-5-3-6-11(17)13(10)14(18)9-4-1-2-7-12(9)23(21,22)8-15(19)20/h1-2,4,7,13H,3,5-6,8H2
InChIKeyFLUQKKYXPZWLBZ-UHFFFAOYSA-N
XLogP0.82
TPSA128.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorobenzoyl)cyclohexane-1,3-dione
CID 14301628
2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CID 54455763
1-chloro-2-(nitromethylsulfonyl)benzene
CID 19875027
2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione
CID 70080157
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
CID 24696772
2-benzylsulfonylbenzoic acid
CID 561426
2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione
CID 70043315
2-benzoylcyclopentane-1,3-dione
CID 15625879
1-(2-ethylsulfonylphenyl)ethanone
CID 118020273
2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
CID 11657386
2-ethylsulfonylbenzoyl chloride
CID 18978016
N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 15015892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione (CID 22498045) is 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(=O)c1ccccc1S(=O)(=O)C[N+](=O)[O-].
What is the InChIKey of 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione?
The InChIKey is FLUQKKYXPZWLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7S/c16-10-5-3-6-11(17)13(10)14(18)9-4-1-2-7-12(9)23(21,22)8-15(19)20/h1-2,4,7,13H,3,5-6,8H2.
What are the key properties of 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione?
2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione has a molecular weight of 339.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 22498045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).