2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione

C13H9NO5 — CID 70043315

IUPAC2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione
SMILESO=C1C=CCC(=O)C1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO5/c15-10-6-3-7-11(16)12(10)13(17)8-4-1-2-5-9(8)14(18)19/h1-6,12H,7H2
InChIKeyQKJAQPRVRNWDHL-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.49
Rot. Bonds3

About 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione

2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione (PubChem CID 70043315) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione
PubChem CID70043315
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione
SMILESO=C1C=CCC(=O)C1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO5/c15-10-6-3-7-11(16)12(10)13(17)8-4-1-2-5-9(8)14(18)19/h1-6,12H,7H2
InChIKeyQKJAQPRVRNWDHL-UHFFFAOYSA-N
XLogP1.49
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

cyclohexyl-(2-nitrophenyl)methanone
CID 82116139
1-methyl-3-(2-nitrobenzoyl)-6-phenylpiperidine-2,4-dione
CID 19898217
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
benzene;2-nitrobenzoic acid
CID 19891435
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
(2-nitrophenyl)-oxomethanesulfonic acid
CID 150696280
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione (CID 70043315) is 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione is O=C1C=CCC(=O)C1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione?
The InChIKey is QKJAQPRVRNWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-10-6-3-7-11(16)12(10)13(17)8-4-1-2-5-9(8)14(18)19/h1-6,12H,7H2.
What are the key properties of 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione?
2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione has a molecular weight of 259.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrobenzoyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 70043315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).