diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate

C18H18N2O6 — CID 135004820

IUPACdiethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2cccc([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C18H18N2O6/c1-3-25-17(21)15-10-5-6-11-19(16(15)18(22)26-4-2)13-8-7-9-14(12-13)20(23)24/h5-12H,3-4H2,1-2H3
InChIKeyXDZJCYQTEIQEHN-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.87
Rot. Bonds6

About diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate

diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate (PubChem CID 135004820) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate
PubChem CID135004820
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namediethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2cccc([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C18H18N2O6/c1-3-25-17(21)15-10-5-6-11-19(16(15)18(22)26-4-2)13-8-7-9-14(12-13)20(23)24/h5-12H,3-4H2,1-2H3
InChIKeyXDZJCYQTEIQEHN-UHFFFAOYSA-N
XLogP2.87
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate (CID 135004820) is diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2cccc([N+](=O)[O-])c2)C=CC=C1.
What is the InChIKey of diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate?
The InChIKey is XDZJCYQTEIQEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-3-25-17(21)15-10-5-6-11-19(16(15)18(22)26-4-2)13-8-7-9-14(12-13)20(23)24/h5-12H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate?
diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 135004820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).