4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine

C9H11N3O — CID 166924420

IUPAC4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine
SMILES[H]/N=C1\CCOc2ccccc2N1N
InChIInChI=1S/C9H11N3O/c10-9-5-6-13-8-4-2-1-3-7(8)12(9)11/h1-4,10H,5-6,11H2/b10-9+
InChIKeyOHRVIEXWVPOBNH-MDZDMXLPSA-N
MW177.21 g/mol
LogP1.13
Rot. Bonds

About 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine

4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine (PubChem CID 166924420) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine.

Molecular Properties

Compound Name4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine
PubChem CID166924420
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine
SMILES[H]/N=C1\CCOc2ccccc2N1N
InChIInChI=1S/C9H11N3O/c10-9-5-6-13-8-4-2-1-3-7(8)12(9)11/h1-4,10H,5-6,11H2/b10-9+
InChIKeyOHRVIEXWVPOBNH-MDZDMXLPSA-N
XLogP1.13
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine?
The IUPAC name of 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine (CID 166924420) is 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine.
What is the SMILES notation for 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine?
The canonical SMILES for 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine is [H]/N=C1\CCOc2ccccc2N1N.
What is the InChIKey of 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine?
The InChIKey is OHRVIEXWVPOBNH-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H11N3O/c10-9-5-6-13-8-4-2-1-3-7(8)12(9)11/h1-4,10H,5-6,11H2/b10-9+.
What are the key properties of 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine?
4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine has a molecular weight of 177.21 g/mol, XLogP of 1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2,3-dihydro-1,5-benzoxazepin-5-amine is sourced from PubChem (CID 166924420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).