6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one

C12H11BrN2O — CID 115007218

IUPAC6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one
SMILESO=c1c2c([nH]c3c(Br)cccc13)CCNC2
InChIInChI=1S/C12H11BrN2O/c13-9-3-1-2-7-11(9)15-10-4-5-14-6-8(10)12(7)16/h1-3,14H,4-6H2,(H,15,16)
InChIKeyYQMYXTFGZPOCED-UHFFFAOYSA-N
MW279.14 g/mol
LogP1.94
Rot. Bonds

About 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one

6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one (PubChem CID 115007218) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one.

Molecular Properties

Compound Name6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one
PubChem CID115007218
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one
SMILESO=c1c2c([nH]c3c(Br)cccc13)CCNC2
InChIInChI=1S/C12H11BrN2O/c13-9-3-1-2-7-11(9)15-10-4-5-14-6-8(10)12(7)16/h1-3,14H,4-6H2,(H,15,16)
InChIKeyYQMYXTFGZPOCED-UHFFFAOYSA-N
XLogP1.94
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one?
The IUPAC name of 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one (CID 115007218) is 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one.
What is the SMILES notation for 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one?
The canonical SMILES for 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one is O=c1c2c([nH]c3c(Br)cccc13)CCNC2.
What is the InChIKey of 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one?
The InChIKey is YQMYXTFGZPOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c13-9-3-1-2-7-11(9)15-10-4-5-14-6-8(10)12(7)16/h1-3,14H,4-6H2,(H,15,16).
What are the key properties of 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one?
6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one has a molecular weight of 279.14 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridin-10-one is sourced from PubChem (CID 115007218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).