6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

C8H13BrN2O — CID 174453871

IUPAC6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CN(Br)CCC2N1
InChIInChI=1S/C8H13BrN2O/c9-11-4-3-7-6(5-11)1-2-8(12)10-7/h6-7H,1-5H2,(H,10,12)
InChIKeyXRLVAUKTCYFDFR-UHFFFAOYSA-N
MW233.11 g/mol
LogP0.90
Rot. Bonds

About 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 174453871) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID174453871
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CN(Br)CCC2N1
InChIInChI=1S/C8H13BrN2O/c9-11-4-3-7-6(5-11)1-2-8(12)10-7/h6-7H,1-5H2,(H,10,12)
InChIKeyXRLVAUKTCYFDFR-UHFFFAOYSA-N
XLogP0.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 174453871) is 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is O=C1CCC2CN(Br)CCC2N1.
What is the InChIKey of 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is XRLVAUKTCYFDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O/c9-11-4-3-7-6(5-11)1-2-8(12)10-7/h6-7H,1-5H2,(H,10,12).
What are the key properties of 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 233.11 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 174453871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).