9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one

C11H14N2O2 — CID 83853096

IUPAC9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC1COc2c(N)cccc2C(=O)N1C
InChIInChI=1S/C11H14N2O2/c1-7-6-15-10-8(11(14)13(7)2)4-3-5-9(10)12/h3-5,7H,6,12H2,1-2H3
InChIKeyHFSNAUQYECEIBQ-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.12
Rot. Bonds

About 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one

9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 83853096) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID83853096
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC1COc2c(N)cccc2C(=O)N1C
InChIInChI=1S/C11H14N2O2/c1-7-6-15-10-8(11(14)13(7)2)4-3-5-9(10)12/h3-5,7H,6,12H2,1-2H3
InChIKeyHFSNAUQYECEIBQ-UHFFFAOYSA-N
XLogP1.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 83853096) is 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one is CC1COc2c(N)cccc2C(=O)N1C.
What is the InChIKey of 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is HFSNAUQYECEIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7-6-15-10-8(11(14)13(7)2)4-3-5-9(10)12/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one?
9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 206.25 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 83853096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).