9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H14N2O2 — CID 82230450

IUPAC9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N)c2c(c1)NC(=O)C(C)CO2
InChIInChI=1S/C11H14N2O2/c1-6-3-8(12)10-9(4-6)13-11(14)7(2)5-15-10/h3-4,7H,5,12H2,1-2H3,(H,13,14)
InChIKeyOLEPFZJORNEJTG-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.54
Rot. Bonds

About 9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82230450) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82230450
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N)c2c(c1)NC(=O)C(C)CO2
InChIInChI=1S/C11H14N2O2/c1-6-3-8(12)10-9(4-6)13-11(14)7(2)5-15-10/h3-4,7H,5,12H2,1-2H3,(H,13,14)
InChIKeyOLEPFZJORNEJTG-UHFFFAOYSA-N
XLogP1.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
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-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82230450) is 9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(N)c2c(c1)NC(=O)C(C)CO2.
What is the InChIKey of 9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is OLEPFZJORNEJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-6-3-8(12)10-9(4-6)13-11(14)7(2)5-15-10/h3-4,7H,5,12H2,1-2H3,(H,13,14).
What are the key properties of 9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 206.24 g/mol, XLogP of 1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-3,7-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82230450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).