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

C16H13N3O8 — CID 168649718

IUPACdimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C16H13N3O8/c1-26-15(20)11-5-3-4-8-17(14(11)16(21)27-2)10-6-7-12(18(22)23)13(9-10)19(24)25/h3-9H,1-2H3
InChIKeyDLFVUSJNXBHCRA-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.99
Rot. Bonds5

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

dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate (PubChem CID 168649718) has the molecular formula C16H13N3O8 and a molecular weight of 375.29 g/mol. Its IUPAC name is dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
PubChem CID168649718
Molecular FormulaC16H13N3O8
Molecular Weight375.29 g/mol
Exact Mass375.07
IUPAC Namedimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C16H13N3O8/c1-26-15(20)11-5-3-4-8-17(14(11)16(21)27-2)10-6-7-12(18(22)23)13(9-10)19(24)25/h3-9H,1-2H3
InChIKeyDLFVUSJNXBHCRA-UHFFFAOYSA-N
XLogP1.99
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.99
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-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate
CID 168646747
dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168646435
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
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-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
CID 168646415
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649408
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate (CID 168649718) is dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate?
The InChIKey is DLFVUSJNXBHCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O8/c1-26-15(20)11-5-3-4-8-17(14(11)16(21)27-2)10-6-7-12(18(22)23)13(9-10)19(24)25/h3-9H,1-2H3.
What are the key properties of dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate has a molecular weight of 375.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).