dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate

C16H14BrNO4 — CID 168646179

IUPACdimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2Br)C=CC=C1
InChIInChI=1S/C16H14BrNO4/c1-21-15(19)11-7-5-6-10-18(14(11)16(20)22-2)13-9-4-3-8-12(13)17/h3-10H,1-2H3
InChIKeyZCNFKCIGGPLIJH-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.94
Rot. Bonds3

About dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate (PubChem CID 168646179) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
PubChem CID168646179
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Namedimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2Br)C=CC=C1
InChIInChI=1S/C16H14BrNO4/c1-21-15(19)11-7-5-6-10-18(14(11)16(20)22-2)13-9-4-3-8-12(13)17/h3-10H,1-2H3
InChIKeyZCNFKCIGGPLIJH-UHFFFAOYSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate (CID 168646179) is dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2Br)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate?
The InChIKey is ZCNFKCIGGPLIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-21-15(19)11-7-5-6-10-18(14(11)16(20)22-2)13-9-4-3-8-12(13)17/h3-10H,1-2H3.
What are the key properties of dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate has a molecular weight of 364.20 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).