4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione

C12H11NO6 — CID 121001788

IUPAC4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione
SMILESCOc1ccc(C2CC(=O)OC(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6/c1-18-10-3-2-7(4-9(10)13(16)17)8-5-11(14)19-12(15)6-8/h2-4,8H,5-6H2,1H3
InChIKeyQJXHYXDOSWHFNU-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.55
Rot. Bonds3

About 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione

4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione (PubChem CID 121001788) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione
PubChem CID121001788
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione
SMILESCOc1ccc(C2CC(=O)OC(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6/c1-18-10-3-2-7(4-9(10)13(16)17)8-5-11(14)19-12(15)6-8/h2-4,8H,5-6H2,1H3
InChIKeyQJXHYXDOSWHFNU-UHFFFAOYSA-N
XLogP1.55
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride
CID 131879443
4-(2,2-dibromocyclopropyl)-1-methoxy-2-nitrobenzene
CID 169224101
4-(3-cyclopentyloxy-4-methoxyphenyl)oxane-2,6-dione
CID 71601856
(4S)-4-(4-methoxy-3-nitrophenyl)imidazolidin-2-one
CID 171252695
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
(2R)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1204071
(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
CID 171193664
5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 50888139
4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
5,6,7-trimethoxy-1-(4-methoxy-3-nitrophenyl)-2,3-dihydro-1H-indene
CID 10150215
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione?
The IUPAC name of 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione (CID 121001788) is 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione?
The canonical SMILES for 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione is COc1ccc(C2CC(=O)OC(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione?
The InChIKey is QJXHYXDOSWHFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c1-18-10-3-2-7(4-9(10)13(16)17)8-5-11(14)19-12(15)6-8/h2-4,8H,5-6H2,1H3.
What are the key properties of 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione?
4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione has a molecular weight of 265.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione is sourced from PubChem (CID 121001788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).