9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one

C12H13BrN2O — CID 84642766

IUPAC9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one
SMILESO=C1Nc2ccc(Br)cc2C2CCNCC12
InChIInChI=1S/C12H13BrN2O/c13-7-1-2-11-9(5-7)8-3-4-14-6-10(8)12(16)15-11/h1-2,5,8,10,14H,3-4,6H2,(H,15,16)
InChIKeyHRLOOSOZUQWYFH-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.09
Rot. Bonds

About 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one

9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one (PubChem CID 84642766) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one.

Molecular Properties

Compound Name9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one
PubChem CID84642766
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one
SMILESO=C1Nc2ccc(Br)cc2C2CCNCC12
InChIInChI=1S/C12H13BrN2O/c13-7-1-2-11-9(5-7)8-3-4-14-6-10(8)12(16)15-11/h1-2,5,8,10,14H,3-4,6H2,(H,15,16)
InChIKeyHRLOOSOZUQWYFH-UHFFFAOYSA-N
XLogP2.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one with MolForge

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Related Compounds

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CID 79430057
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CID 167311658
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CID 79431218
5-bromo-3-(cyclohexylmethylamino)-1,3-dihydroindol-2-one
CID 43371475
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CID 106986932
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4-(3-bromophenyl)-3-fluoropiperidine
CID 105426889

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one?
The IUPAC name of 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one (CID 84642766) is 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one.
What is the SMILES notation for 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one?
The canonical SMILES for 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one is O=C1Nc2ccc(Br)cc2C2CCNCC12.
What is the InChIKey of 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one?
The InChIKey is HRLOOSOZUQWYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-7-1-2-11-9(5-7)8-3-4-14-6-10(8)12(16)15-11/h1-2,5,8,10,14H,3-4,6H2,(H,15,16).
What are the key properties of 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one?
9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one has a molecular weight of 281.15 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one is sourced from PubChem (CID 84642766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).