8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one

C12H8BrF2NO — CID 102854731

IUPAC8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one
SMILESO=c1c2c([nH]c3c(F)cc(F)c(Br)c13)CCC2
InChIInChI=1S/C12H8BrF2NO/c13-10-6(14)4-7(15)11-9(10)12(17)5-2-1-3-8(5)16-11/h4H,1-3H2,(H,16,17)
InChIKeyKXNZLPARCYHYOO-UHFFFAOYSA-N
MW300.10 g/mol
LogP3.06
Rot. Bonds

About 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one

8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one (PubChem CID 102854731) has the molecular formula C12H8BrF2NO and a molecular weight of 300.10 g/mol. Its IUPAC name is 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one.

Molecular Properties

Compound Name8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one
PubChem CID102854731
Molecular FormulaC12H8BrF2NO
Molecular Weight300.10 g/mol
Exact Mass298.98
IUPAC Name8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one
SMILESO=c1c2c([nH]c3c(F)cc(F)c(Br)c13)CCC2
InChIInChI=1S/C12H8BrF2NO/c13-10-6(14)4-7(15)11-9(10)12(17)5-2-1-3-8(5)16-11/h4H,1-3H2,(H,16,17)
InChIKeyKXNZLPARCYHYOO-UHFFFAOYSA-N
XLogP3.06
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one?
The IUPAC name of 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one (CID 102854731) is 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one.
What is the SMILES notation for 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one?
The canonical SMILES for 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one is O=c1c2c([nH]c3c(F)cc(F)c(Br)c13)CCC2.
What is the InChIKey of 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one?
The InChIKey is KXNZLPARCYHYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO/c13-10-6(14)4-7(15)11-9(10)12(17)5-2-1-3-8(5)16-11/h4H,1-3H2,(H,16,17).
What are the key properties of 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one?
8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one has a molecular weight of 300.10 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5,7-difluoro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one is sourced from PubChem (CID 102854731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).