methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate

C12H12ClNO3 — CID 134859696

IUPACmethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate
SMILESCOC(=O)N1CCCC(=O)c2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3/c1-17-12(16)14-7-3-6-10(15)8-4-2-5-9(13)11(8)14/h2,4-5H,3,6-7H2,1H3
InChIKeyJUALYIADDTVTOM-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.89
Rot. Bonds

About methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate

methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate (PubChem CID 134859696) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate
PubChem CID134859696
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namemethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate
SMILESCOC(=O)N1CCCC(=O)c2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3/c1-17-12(16)14-7-3-6-10(15)8-4-2-5-9(13)11(8)14/h2,4-5H,3,6-7H2,1H3
InChIKeyJUALYIADDTVTOM-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate?
The IUPAC name of methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate (CID 134859696) is methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate.
What is the SMILES notation for methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate?
The canonical SMILES for methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate is COC(=O)N1CCCC(=O)c2cccc(Cl)c21.
What is the InChIKey of methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate?
The InChIKey is JUALYIADDTVTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-17-12(16)14-7-3-6-10(15)8-4-2-5-9(13)11(8)14/h2,4-5H,3,6-7H2,1H3.
What are the key properties of methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate?
methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate has a molecular weight of 253.69 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate is sourced from PubChem (CID 134859696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).