6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid

C10H11BrN2O3 — CID 23046705

IUPAC6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid
SMILESNc1c(Br)cc(C(=O)O)c2c1NCCCO2
InChIInChI=1S/C10H11BrN2O3/c11-6-4-5(10(14)15)9-8(7(6)12)13-2-1-3-16-9/h4,13H,1-3,12H2,(H,14,15)
InChIKeyZUVIJIJMXYTBCC-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.92
Rot. Bonds1

About 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid

6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid (PubChem CID 23046705) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid
PubChem CID23046705
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid
SMILESNc1c(Br)cc(C(=O)O)c2c1NCCCO2
InChIInChI=1S/C10H11BrN2O3/c11-6-4-5(10(14)15)9-8(7(6)12)13-2-1-3-16-9/h4,13H,1-3,12H2,(H,14,15)
InChIKeyZUVIJIJMXYTBCC-UHFFFAOYSA-N
XLogP1.92
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid?
The IUPAC name of 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid (CID 23046705) is 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid is Nc1c(Br)cc(C(=O)O)c2c1NCCCO2.
What is the InChIKey of 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid?
The InChIKey is ZUVIJIJMXYTBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c11-6-4-5(10(14)15)9-8(7(6)12)13-2-1-3-16-9/h4,13H,1-3,12H2,(H,14,15).
What are the key properties of 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid?
6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid has a molecular weight of 287.11 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 23046705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).