8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine

C9H11N3O3 — CID 175496625

IUPAC8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])CNOCC2
InChIInChI=1S/C9H11N3O3/c10-8-3-6-1-2-15-11-5-7(6)4-9(8)12(13)14/h3-4,11H,1-2,5,10H2
InChIKeyIORSEQBNTYHUQM-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.75
Rot. Bonds1

About 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine

8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine (PubChem CID 175496625) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine.

Molecular Properties

Compound Name8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine
PubChem CID175496625
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])CNOCC2
InChIInChI=1S/C9H11N3O3/c10-8-3-6-1-2-15-11-5-7(6)4-9(8)12(13)14/h3-4,11H,1-2,5,10H2
InChIKeyIORSEQBNTYHUQM-UHFFFAOYSA-N
XLogP0.75
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine?
The IUPAC name of 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine (CID 175496625) is 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine.
What is the SMILES notation for 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine?
The canonical SMILES for 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine is Nc1cc2c(cc1[N+](=O)[O-])CNOCC2.
What is the InChIKey of 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine?
The InChIKey is IORSEQBNTYHUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c10-8-3-6-1-2-15-11-5-7(6)4-9(8)12(13)14/h3-4,11H,1-2,5,10H2.
What are the key properties of 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine?
8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine has a molecular weight of 209.20 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine is sourced from PubChem (CID 175496625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).