dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate

C16H12BrCl2NO4 — CID 168646146

IUPACdimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)c(Cl)c2Cl)C=CC=C1
InChIInChI=1S/C16H12BrCl2NO4/c1-23-15(21)9-5-3-4-8-20(14(9)16(22)24-2)11-7-6-10(17)12(18)13(11)19/h3-8H,1-2H3
InChIKeyMYZNGNXUMFWEAB-UHFFFAOYSA-N
MW433.09 g/mol
LogP4.25
Rot. Bonds3

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

dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate (PubChem CID 168646146) has the molecular formula C16H12BrCl2NO4 and a molecular weight of 433.09 g/mol. Its IUPAC name is dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
PubChem CID168646146
Molecular FormulaC16H12BrCl2NO4
Molecular Weight433.09 g/mol
Exact Mass430.93
IUPAC Namedimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)c(Cl)c2Cl)C=CC=C1
InChIInChI=1S/C16H12BrCl2NO4/c1-23-15(21)9-5-3-4-8-20(14(9)16(22)24-2)11-7-6-10(17)12(18)13(11)19/h3-8H,1-2H3
InChIKeyMYZNGNXUMFWEAB-UHFFFAOYSA-N
XLogP4.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.09
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168649886
dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168650211
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate
CID 168647875
dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate (CID 168646146) is dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Br)c(Cl)c2Cl)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate?
The InChIKey is MYZNGNXUMFWEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2NO4/c1-23-15(21)9-5-3-4-8-20(14(9)16(22)24-2)11-7-6-10(17)12(18)13(11)19/h3-8H,1-2H3.
What are the key properties of dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate has a molecular weight of 433.09 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).