diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate

C19H21NO7 — CID 620750

IUPACdiethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21NO7/c1-4-26-18(22)15-11(3)9-14(21)17(19(23)27-5-2)16(15)12-7-6-8-13(10-12)20(24)25/h6-10,15-17H,4-5H2,1-3H3
InChIKeyFRNMTWXQMUDELL-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.57
Rot. Bonds6

About diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate

diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate (PubChem CID 620750) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
PubChem CID620750
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namediethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21NO7/c1-4-26-18(22)15-11(3)9-14(21)17(19(23)27-5-2)16(15)12-7-6-8-13(10-12)20(24)25/h6-10,15-17H,4-5H2,1-3H3
InChIKeyFRNMTWXQMUDELL-UHFFFAOYSA-N
XLogP2.57
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate (CID 620750) is diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate is CCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is FRNMTWXQMUDELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-4-26-18(22)15-11(3)9-14(21)17(19(23)27-5-2)16(15)12-7-6-8-13(10-12)20(24)25/h6-10,15-17H,4-5H2,1-3H3.
What are the key properties of diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 620750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).