dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate

C16H12Cl2N2O6 — CID 168601169

IUPACdimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C=CC=C1
InChIInChI=1S/C16H12Cl2N2O6/c1-25-15(21)10-5-3-4-6-19(13(10)16(22)26-2)14-11(17)7-9(20(23)24)8-12(14)18/h3-8H,1-2H3
InChIKeyIYKQISORGYRLKT-UHFFFAOYSA-N
MW399.19 g/mol
LogP3.39
Rot. Bonds4

About dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate (PubChem CID 168601169) has the molecular formula C16H12Cl2N2O6 and a molecular weight of 399.19 g/mol. Its IUPAC name is dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
PubChem CID168601169
Molecular FormulaC16H12Cl2N2O6
Molecular Weight399.19 g/mol
Exact Mass398.01
IUPAC Namedimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C=CC=C1
InChIInChI=1S/C16H12Cl2N2O6/c1-25-15(21)10-5-3-4-6-19(13(10)16(22)26-2)14-11(17)7-9(20(23)24)8-12(14)18/h3-8H,1-2H3
InChIKeyIYKQISORGYRLKT-UHFFFAOYSA-N
XLogP3.39
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 53.39
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

dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
CID 168646415
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate
CID 168646698
dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
CID 168649496
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid
CID 168646219
dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168646435
dimethyl 1-(6-bromo-2,4-dichloro-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650130

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate (CID 168601169) is dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C=CC=C1.
What is the InChIKey of dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate?
The InChIKey is IYKQISORGYRLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O6/c1-25-15(21)10-5-3-4-6-19(13(10)16(22)26-2)14-11(17)7-9(20(23)24)8-12(14)18/h3-8H,1-2H3.
What are the key properties of dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate has a molecular weight of 399.19 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168601169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).