7-bromo-5,8a-dihydro-1H-quinolin-6-one

C9H8BrNO — CID 19886282

IUPAC7-bromo-5,8a-dihydro-1H-quinolin-6-one
SMILESO=C1CC2=CC=CNC2C=C1Br
InChIInChI=1S/C9H8BrNO/c10-7-5-8-6(4-9(7)12)2-1-3-11-8/h1-3,5,8,11H,4H2
InChIKeyIQJYPPZNFCYBKS-UHFFFAOYSA-N
MW226.07 g/mol
LogP1.65
Rot. Bonds

About 7-bromo-5,8a-dihydro-1H-quinolin-6-one

7-bromo-5,8a-dihydro-1H-quinolin-6-one (PubChem CID 19886282) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 7-bromo-5,8a-dihydro-1H-quinolin-6-one.

Molecular Properties

Compound Name7-bromo-5,8a-dihydro-1H-quinolin-6-one
PubChem CID19886282
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name7-bromo-5,8a-dihydro-1H-quinolin-6-one
SMILESO=C1CC2=CC=CNC2C=C1Br
InChIInChI=1S/C9H8BrNO/c10-7-5-8-6(4-9(7)12)2-1-3-11-8/h1-3,5,8,11H,4H2
InChIKeyIQJYPPZNFCYBKS-UHFFFAOYSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5,8a-dihydro-1H-quinolin-6-one?
The IUPAC name of 7-bromo-5,8a-dihydro-1H-quinolin-6-one (CID 19886282) is 7-bromo-5,8a-dihydro-1H-quinolin-6-one.
What is the SMILES notation for 7-bromo-5,8a-dihydro-1H-quinolin-6-one?
The canonical SMILES for 7-bromo-5,8a-dihydro-1H-quinolin-6-one is O=C1CC2=CC=CNC2C=C1Br.
What is the InChIKey of 7-bromo-5,8a-dihydro-1H-quinolin-6-one?
The InChIKey is IQJYPPZNFCYBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-7-5-8-6(4-9(7)12)2-1-3-11-8/h1-3,5,8,11H,4H2.
What are the key properties of 7-bromo-5,8a-dihydro-1H-quinolin-6-one?
7-bromo-5,8a-dihydro-1H-quinolin-6-one has a molecular weight of 226.07 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5,8a-dihydro-1H-quinolin-6-one is sourced from PubChem (CID 19886282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).