3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

C9H9BrN2O — CID 22139024

IUPAC3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1CCCc2cc(Br)cnc2N1
InChIInChI=1S/C9H9BrN2O/c10-7-4-6-2-1-3-8(13)12-9(6)11-5-7/h4-5H,1-3H2,(H,11,12,13)
InChIKeyYGVGFEMTDHLYIK-UHFFFAOYSA-N
MW241.09 g/mol
LogP2.12
Rot. Bonds

About 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (PubChem CID 22139024) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.

Molecular Properties

Compound Name3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
PubChem CID22139024
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1CCCc2cc(Br)cnc2N1
InChIInChI=1S/C9H9BrN2O/c10-7-4-6-2-1-3-8(13)12-9(6)11-5-7/h4-5H,1-3H2,(H,11,12,13)
InChIKeyYGVGFEMTDHLYIK-UHFFFAOYSA-N
XLogP2.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The IUPAC name of 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (CID 22139024) is 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.
What is the SMILES notation for 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The canonical SMILES for 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is O=C1CCCc2cc(Br)cnc2N1.
What is the InChIKey of 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The InChIKey is YGVGFEMTDHLYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c10-7-4-6-2-1-3-8(13)12-9(6)11-5-7/h4-5H,1-3H2,(H,11,12,13).
What are the key properties of 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one has a molecular weight of 241.09 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is sourced from PubChem (CID 22139024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).