dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate

C17H14ClNO5 — CID 168649546

IUPACdimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)Cl)cc2)C=CC=C1
InChIInChI=1S/C17H14ClNO5/c1-23-16(21)13-5-3-4-10-19(14(13)17(22)24-2)12-8-6-11(7-9-12)15(18)20/h3-10H,1-2H3
InChIKeyYSPGLSUOIDOXKX-UHFFFAOYSA-N
MW347.75 g/mol
LogP2.56
Rot. Bonds4

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

dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168649546) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
PubChem CID168649546
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Namedimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)Cl)cc2)C=CC=C1
InChIInChI=1S/C17H14ClNO5/c1-23-16(21)13-5-3-4-10-19(14(13)17(22)24-2)12-8-6-11(7-9-12)15(18)20/h3-10H,1-2H3
InChIKeyYSPGLSUOIDOXKX-UHFFFAOYSA-N
XLogP2.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
CID 168646147
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646918
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate
CID 168649676
dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168646080
dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate (CID 168649546) is dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)Cl)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is YSPGLSUOIDOXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-23-16(21)13-5-3-4-10-19(14(13)17(22)24-2)12-8-6-11(7-9-12)15(18)20/h3-10H,1-2H3.
What are the key properties of dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 347.75 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).