4-bromo-2H-azepine-7-carbaldehyde

C7H6BrNO — CID 143367722

IUPAC4-bromo-2H-azepine-7-carbaldehyde
SMILESO=CC1=NCC=C(Br)C=C1
InChIInChI=1S/C7H6BrNO/c8-6-1-2-7(5-10)9-4-3-6/h1-3,5H,4H2
InChIKeyJZGJZFIPCFDQHK-UHFFFAOYSA-N
MW200.04 g/mol
LogP1.47
Rot. Bonds1

About 4-bromo-2H-azepine-7-carbaldehyde

4-bromo-2H-azepine-7-carbaldehyde (PubChem CID 143367722) has the molecular formula C7H6BrNO and a molecular weight of 200.04 g/mol. Its IUPAC name is 4-bromo-2H-azepine-7-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2H-azepine-7-carbaldehyde
PubChem CID143367722
Molecular FormulaC7H6BrNO
Molecular Weight200.04 g/mol
Exact Mass198.96
IUPAC Name4-bromo-2H-azepine-7-carbaldehyde
SMILESO=CC1=NCC=C(Br)C=C1
InChIInChI=1S/C7H6BrNO/c8-6-1-2-7(5-10)9-4-3-6/h1-3,5H,4H2
InChIKeyJZGJZFIPCFDQHK-UHFFFAOYSA-N
XLogP1.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.04
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2H-azepine-7-carbaldehyde?
The IUPAC name of 4-bromo-2H-azepine-7-carbaldehyde (CID 143367722) is 4-bromo-2H-azepine-7-carbaldehyde.
What is the SMILES notation for 4-bromo-2H-azepine-7-carbaldehyde?
The canonical SMILES for 4-bromo-2H-azepine-7-carbaldehyde is O=CC1=NCC=C(Br)C=C1.
What is the InChIKey of 4-bromo-2H-azepine-7-carbaldehyde?
The InChIKey is JZGJZFIPCFDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO/c8-6-1-2-7(5-10)9-4-3-6/h1-3,5H,4H2.
What are the key properties of 4-bromo-2H-azepine-7-carbaldehyde?
4-bromo-2H-azepine-7-carbaldehyde has a molecular weight of 200.04 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2H-azepine-7-carbaldehyde is sourced from PubChem (CID 143367722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).