6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one

C9H9Br2NO — CID 22324430

IUPAC6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one
SMILESO=C1CCN=C2C(Br)=CC(Br)CC12
InChIInChI=1S/C9H9Br2NO/c10-5-3-6-8(13)1-2-12-9(6)7(11)4-5/h4-6H,1-3H2
InChIKeyLYEOFAMMIAFWCX-UHFFFAOYSA-N
MW306.99 g/mol
LogP2.46
Rot. Bonds

About 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one

6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one (PubChem CID 22324430) has the molecular formula C9H9Br2NO and a molecular weight of 306.99 g/mol. Its IUPAC name is 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one
PubChem CID22324430
Molecular FormulaC9H9Br2NO
Molecular Weight306.99 g/mol
Exact Mass304.91
IUPAC Name6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one
SMILESO=C1CCN=C2C(Br)=CC(Br)CC12
InChIInChI=1S/C9H9Br2NO/c10-5-3-6-8(13)1-2-12-9(6)7(11)4-5/h4-6H,1-3H2
InChIKeyLYEOFAMMIAFWCX-UHFFFAOYSA-N
XLogP2.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.99
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one?
The IUPAC name of 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one (CID 22324430) is 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one.
What is the SMILES notation for 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one?
The canonical SMILES for 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one is O=C1CCN=C2C(Br)=CC(Br)CC12.
What is the InChIKey of 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one?
The InChIKey is LYEOFAMMIAFWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO/c10-5-3-6-8(13)1-2-12-9(6)7(11)4-5/h4-6H,1-3H2.
What are the key properties of 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one?
6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one has a molecular weight of 306.99 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3,4a,5,6-tetrahydro-2H-quinolin-4-one is sourced from PubChem (CID 22324430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).