dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate

C17H12BrClN2O4 — CID 168646698

IUPACdimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(Br)cc2C#N)C=CC=C1
InChIInChI=1S/C17H12BrClN2O4/c1-24-16(22)12-5-3-4-6-21(15(12)17(23)25-2)14-10(9-20)7-11(18)8-13(14)19/h3-8H,1-2H3
InChIKeyOOUJUHGCFZIGDP-UHFFFAOYSA-N
MW423.65 g/mol
LogP3.46
Rot. Bonds3

About dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate (PubChem CID 168646698) has the molecular formula C17H12BrClN2O4 and a molecular weight of 423.65 g/mol. Its IUPAC name is dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate
PubChem CID168646698
Molecular FormulaC17H12BrClN2O4
Molecular Weight423.65 g/mol
Exact Mass421.97
IUPAC Namedimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(Br)cc2C#N)C=CC=C1
InChIInChI=1S/C17H12BrClN2O4/c1-24-16(22)12-5-3-4-6-21(15(12)17(23)25-2)14-10(9-20)7-11(18)8-13(14)19/h3-8H,1-2H3
InChIKeyOOUJUHGCFZIGDP-UHFFFAOYSA-N
XLogP3.46
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646187
dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate
CID 168650059
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
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-(6-bromo-2,4-dichloro-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650130
dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275
dimethyl 1-(2,6-dibromo-3-chloro-4-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650306
dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649796
dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168647539

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate (CID 168646698) is dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(Br)cc2C#N)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate?
The InChIKey is OOUJUHGCFZIGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O4/c1-24-16(22)12-5-3-4-6-21(15(12)17(23)25-2)14-10(9-20)7-11(18)8-13(14)19/h3-8H,1-2H3.
What are the key properties of dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate has a molecular weight of 423.65 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).