dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate

C16H13BrINO5 — CID 168647091

IUPACdimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)ccc(I)c2O)C=CC=C1
InChIInChI=1S/C16H13BrINO5/c1-23-15(21)9-5-3-4-8-19(12(9)16(22)24-2)13-10(17)6-7-11(18)14(13)20/h3-8,20H,1-2H3
InChIKeyHQRSJPHCXKGZNE-UHFFFAOYSA-N
MW506.09 g/mol
LogP3.25
Rot. Bonds3

About dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate (PubChem CID 168647091) has the molecular formula C16H13BrINO5 and a molecular weight of 506.09 g/mol. Its IUPAC name is dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate
PubChem CID168647091
Molecular FormulaC16H13BrINO5
Molecular Weight506.09 g/mol
Exact Mass504.90
IUPAC Namedimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)ccc(I)c2O)C=CC=C1
InChIInChI=1S/C16H13BrINO5/c1-23-15(21)9-5-3-4-8-19(12(9)16(22)24-2)13-10(17)6-7-11(18)14(13)20/h3-8,20H,1-2H3
InChIKeyHQRSJPHCXKGZNE-UHFFFAOYSA-N
XLogP3.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.09
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
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-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
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-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate (CID 168647091) is dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Br)ccc(I)c2O)C=CC=C1.
What is the InChIKey of dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate?
The InChIKey is HQRSJPHCXKGZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO5/c1-23-15(21)9-5-3-4-8-19(12(9)16(22)24-2)13-10(17)6-7-11(18)14(13)20/h3-8,20H,1-2H3.
What are the key properties of dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate has a molecular weight of 506.09 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).