3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C10H11BrN2O2 — CID 135309092

IUPAC3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)C(N)COc2cc(Br)ccc21
InChIInChI=1S/C10H11BrN2O2/c1-13-8-3-2-6(11)4-9(8)15-5-7(12)10(13)14/h2-4,7H,5,12H2,1H3
InChIKeyXRHNJUYRPSDDNA-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.13
Rot. Bonds

About 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135309092) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID135309092
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Name3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)C(N)COc2cc(Br)ccc21
InChIInChI=1S/C10H11BrN2O2/c1-13-8-3-2-6(11)4-9(8)15-5-7(12)10(13)14/h2-4,7H,5,12H2,1H3
InChIKeyXRHNJUYRPSDDNA-UHFFFAOYSA-N
XLogP1.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135309092) is 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)C(N)COc2cc(Br)ccc21.
What is the InChIKey of 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is XRHNJUYRPSDDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c1-13-8-3-2-6(11)4-9(8)15-5-7(12)10(13)14/h2-4,7H,5,12H2,1H3.
What are the key properties of 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 271.11 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135309092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).