9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane

C11H16N2O2 — CID 145093037

IUPAC9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane
SMILESCC.Nc1cccc2c1OCC(=O)NC2
InChIInChI=1S/C9H10N2O2.C2H6/c10-7-3-1-2-6-4-11-8(12)5-13-9(6)7;1-2/h1-3H,4-5,10H2,(H,11,12);1-2H3
InChIKeyPMKUICWAAMEAEH-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.30
Rot. Bonds

About 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane

9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane (PubChem CID 145093037) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane.

Molecular Properties

Compound Name9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane
PubChem CID145093037
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane
SMILESCC.Nc1cccc2c1OCC(=O)NC2
InChIInChI=1S/C9H10N2O2.C2H6/c10-7-3-1-2-6-4-11-8(12)5-13-9(6)7;1-2/h1-3H,4-5,10H2,(H,11,12);1-2H3
InChIKeyPMKUICWAAMEAEH-UHFFFAOYSA-N
XLogP1.30
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.30
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-4,5-dihydro-1,4-benzoxazepin-3-one;ethane?
The IUPAC name of 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane (CID 145093037) is 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane.
What is the SMILES notation for 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane?
The canonical SMILES for 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane is CC.Nc1cccc2c1OCC(=O)NC2.
What is the InChIKey of 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane?
The InChIKey is PMKUICWAAMEAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2.C2H6/c10-7-3-1-2-6-4-11-8(12)5-13-9(6)7;1-2/h1-3H,4-5,10H2,(H,11,12);1-2H3.
What are the key properties of 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane?
9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane has a molecular weight of 208.26 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane is sourced from PubChem (CID 145093037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).