7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C10H9Cl2NO2 — CID 82232155

IUPAC7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2cc(Cl)c(Cl)cc2NC1=O
InChIInChI=1S/C10H9Cl2NO2/c1-5-4-15-9-3-7(12)6(11)2-8(9)13-10(5)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyMDVJUMMASAORHG-UHFFFAOYSA-N
MW246.09 g/mol
LogP2.96
Rot. Bonds

About 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82232155) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82232155
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2cc(Cl)c(Cl)cc2NC1=O
InChIInChI=1S/C10H9Cl2NO2/c1-5-4-15-9-3-7(12)6(11)2-8(9)13-10(5)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyMDVJUMMASAORHG-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230450
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 105356148
9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232993
4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82233196
7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234192
(3S)-6,7-dichloro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 62706932
7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82233598
6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 115098328
9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231576
6-amino-7-chloro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 91671850
9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234360

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82232155) is 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC1COc2cc(Cl)c(Cl)cc2NC1=O.
What is the InChIKey of 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is MDVJUMMASAORHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-5-4-15-9-3-7(12)6(11)2-8(9)13-10(5)14/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 246.09 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82232155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).