7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C10H10BrNO2 — CID 79017514

IUPAC7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(Br)cc2c1OCCC(=O)N2
InChIInChI=1S/C10H10BrNO2/c1-6-4-7(11)5-8-10(6)14-3-2-9(13)12-8/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeySHOGEAYWGXHEQU-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.48
Rot. Bonds

About 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 79017514) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID79017514
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(Br)cc2c1OCCC(=O)N2
InChIInChI=1S/C10H10BrNO2/c1-6-4-7(11)5-8-10(6)14-3-2-9(13)12-8/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeySHOGEAYWGXHEQU-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 79017514) is 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(Br)cc2c1OCCC(=O)N2.
What is the InChIKey of 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is SHOGEAYWGXHEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-6-4-7(11)5-8-10(6)14-3-2-9(13)12-8/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 256.10 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 79017514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).