7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H11BrClNO2 — CID 82234192

IUPAC7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(Br)cc(Cl)c2c1NC(=O)C(C)CO2
InChIInChI=1S/C11H11BrClNO2/c1-5-4-16-10-8(13)3-7(12)6(2)9(10)14-11(5)15/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyZYAFFSUMRPGIKI-UHFFFAOYSA-N
MW304.57 g/mol
LogP3.38
Rot. Bonds

About 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82234192) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82234192
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC Name7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(Br)cc(Cl)c2c1NC(=O)C(C)CO2
InChIInChI=1S/C11H11BrClNO2/c1-5-4-16-10-8(13)3-7(12)6(2)9(10)14-11(5)15/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyZYAFFSUMRPGIKI-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232993
7-bromo-9-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82233598
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232155
9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234360
9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230450
7-bromo-3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82234055
6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 115098328
5-bromo-4-methyl-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 169499141
9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231576
5-bromo-4,7-dichloro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 107659790
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
3-bromo-5-chloro-2,6-dimethylbenzaldehyde
CID 84737534

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82234192) is 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1c(Br)cc(Cl)c2c1NC(=O)C(C)CO2.
What is the InChIKey of 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is ZYAFFSUMRPGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO2/c1-5-4-16-10-8(13)3-7(12)6(2)9(10)14-11(5)15/h3,5H,4H2,1-2H3,(H,14,15).
What are the key properties of 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 304.57 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82234192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).