dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate

C16H14N2O6 — CID 53261610

IUPACdimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2)C=CC=C1
InChIInChI=1S/C16H14N2O6/c1-23-15(19)13-5-3-4-10-17(14(13)16(20)24-2)11-6-8-12(9-7-11)18(21)22/h3-10H,1-2H3
InChIKeyTWVUWQWLTFRLJK-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.08
Rot. Bonds4

About dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate (PubChem CID 53261610) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate
PubChem CID53261610
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Namedimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2)C=CC=C1
InChIInChI=1S/C16H14N2O6/c1-23-15(19)13-5-3-4-10-17(14(13)16(20)24-2)11-6-8-12(9-7-11)18(21)22/h3-10H,1-2H3
InChIKeyTWVUWQWLTFRLJK-UHFFFAOYSA-N
XLogP2.08
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.08
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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Related Compounds

Disperse Red 1 methacrylate
CID 5044442
Dimethyl [p-nitrophenylamino]maleate
CID 5703511
Dimethyl 1-(4-fluorophenyl)azepine-2,3-dicarboxylate
CID 101802118
Diethyl 1-(4-fluorophenyl)azepine-2,3-dicarboxylate
CID 101802125
Ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate
CID 2765118
2-[Methyl(4-nitrophenyl)amino]ethyl 2-methylprop-2-enoate
CID 53942728
tetramethyl 4-(tert-butylamino)-1-(4-nitrophenyl)-2H-pyridine-2,3,5,6-tetracarboxylate
CID 49817602
Dimethyl 1-phenylazepine-2,3-dicarboxylate
CID 101802121
Diethyl 1-phenylazepine-2,3-dicarboxylate
CID 101802124
Diethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate
CID 101802128
Diethyl 1-(3-nitrophenyl)azepine-2,3-dicarboxylate
CID 135004820
1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate
CID 135053248

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate (CID 53261610) is dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate?
The InChIKey is TWVUWQWLTFRLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-23-15(19)13-5-3-4-10-17(14(13)16(20)24-2)11-6-8-12(9-7-11)18(21)22/h3-10H,1-2H3.
What are the key properties of dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate has a molecular weight of 330.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-nitrophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 53261610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).