dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate

C17H14Br2ClNO4 — CID 168646275

IUPACdimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)c(Cl)c2C)C=CC=C1
InChIInChI=1S/C17H14Br2ClNO4/c1-9-13(20)11(18)8-12(19)14(9)21-7-5-4-6-10(16(22)24-2)15(21)17(23)25-3/h4-8H,1-3H3
InChIKeyCLOJVKPFQNXCAH-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.66
Rot. Bonds3

About dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646275) has the molecular formula C17H14Br2ClNO4 and a molecular weight of 491.56 g/mol. Its IUPAC name is dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
PubChem CID168646275
Molecular FormulaC17H14Br2ClNO4
Molecular Weight491.56 g/mol
Exact Mass488.90
IUPAC Namedimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)c(Cl)c2C)C=CC=C1
InChIInChI=1S/C17H14Br2ClNO4/c1-9-13(20)11(18)8-12(19)14(9)21-7-5-4-6-10(16(22)24-2)15(21)17(23)25-3/h4-8H,1-3H3
InChIKeyCLOJVKPFQNXCAH-UHFFFAOYSA-N
XLogP4.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(2,6-dibromo-3-chloro-4-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650306
dimethyl 1-(6-bromo-2,4-dichloro-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650130
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
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
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
CID 168646190
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate (CID 168646275) is dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)c(Cl)c2C)C=CC=C1.
What is the InChIKey of dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is CLOJVKPFQNXCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2ClNO4/c1-9-13(20)11(18)8-12(19)14(9)21-7-5-4-6-10(16(22)24-2)15(21)17(23)25-3/h4-8H,1-3H3.
What are the key properties of dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 491.56 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).