2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide

C12H15N3O3 — CID 63578860

IUPAC2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide
SMILESCC(C(=O)NN)N1C(=O)CCOc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-8(12(17)14-13)15-9-4-2-3-5-10(9)18-7-6-11(15)16/h2-5,8H,6-7,13H2,1H3,(H,14,17)
InChIKeyOJOCTCQUQBYWTJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.18
Rot. Bonds2

About 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide (PubChem CID 63578860) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide.

Molecular Properties

Compound Name2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide
PubChem CID63578860
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide
SMILESCC(C(=O)NN)N1C(=O)CCOc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-8(12(17)14-13)15-9-4-2-3-5-10(9)18-7-6-11(15)16/h2-5,8H,6-7,13H2,1H3,(H,14,17)
InChIKeyOJOCTCQUQBYWTJ-UHFFFAOYSA-N
XLogP0.18
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide?
The IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide (CID 63578860) is 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide.
What is the SMILES notation for 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide?
The canonical SMILES for 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide is CC(C(=O)NN)N1C(=O)CCOc2ccccc21.
What is the InChIKey of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide?
The InChIKey is OJOCTCQUQBYWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8(12(17)14-13)15-9-4-2-3-5-10(9)18-7-6-11(15)16/h2-5,8H,6-7,13H2,1H3,(H,14,17).
What are the key properties of 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide?
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide has a molecular weight of 249.27 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanehydrazide is sourced from PubChem (CID 63578860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).