dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate

C17H14N2O8 — CID 168648096

IUPACdimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2[N+](=O)[O-])OCO3)C=CC=C1
InChIInChI=1S/C17H14N2O8/c1-24-16(20)10-5-3-4-6-18(15(10)17(21)25-2)11-7-13-14(27-9-26-13)8-12(11)19(22)23/h3-8H,9H2,1-2H3
InChIKeyYVIGVNRDMMYXGE-UHFFFAOYSA-N
MW374.31 g/mol
LogP1.81
Rot. Bonds4

About dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate

dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168648096) has the molecular formula C17H14N2O8 and a molecular weight of 374.31 g/mol. Its IUPAC name is dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
PubChem CID168648096
Molecular FormulaC17H14N2O8
Molecular Weight374.31 g/mol
Exact Mass374.08
IUPAC Namedimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2[N+](=O)[O-])OCO3)C=CC=C1
InChIInChI=1S/C17H14N2O8/c1-24-16(20)10-5-3-4-6-18(15(10)17(21)25-2)11-7-13-14(27-9-26-13)8-12(11)19(22)23/h3-8H,9H2,1-2H3
InChIKeyYVIGVNRDMMYXGE-UHFFFAOYSA-N
XLogP1.81
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168646435
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-(2,3-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650719
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate
CID 168646747
dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
CID 168649496
dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate
CID 168650721
dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
CID 168648295
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
CID 168646904

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate (CID 168648096) is dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2[N+](=O)[O-])OCO3)C=CC=C1.
What is the InChIKey of dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is YVIGVNRDMMYXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O8/c1-24-16(20)10-5-3-4-6-18(15(10)17(21)25-2)11-7-13-14(27-9-26-13)8-12(11)19(22)23/h3-8H,9H2,1-2H3.
What are the key properties of dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 374.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).