(2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione

C22H12BrNO2 — CID 98456871

IUPAC(2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)[C@H]1c1ccc2ccccc2n1
InChIInChI=1S/C22H12BrNO2/c23-16-10-9-15-19-13(16)5-3-6-14(19)21(25)20(22(15)26)18-11-8-12-4-1-2-7-17(12)24-18/h1-11,20H/t20-/m0/s1
InChIKeyJWOBQCWNPQCVIA-FQEVSTJZSA-N
MW402.25 g/mol
LogP5.31
Rot. Bonds1

About (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione

(2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione (PubChem CID 98456871) has the molecular formula C22H12BrNO2 and a molecular weight of 402.25 g/mol. Its IUPAC name is (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione.

Molecular Properties

Compound Name(2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione
PubChem CID98456871
Molecular FormulaC22H12BrNO2
Molecular Weight402.25 g/mol
Exact Mass401.01
IUPAC Name(2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)[C@H]1c1ccc2ccccc2n1
InChIInChI=1S/C22H12BrNO2/c23-16-10-9-15-19-13(16)5-3-6-14(19)21(25)20(22(15)26)18-11-8-12-4-1-2-7-17(12)24-18/h1-11,20H/t20-/m0/s1
InChIKeyJWOBQCWNPQCVIA-FQEVSTJZSA-N
XLogP5.31
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.25
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione with MolForge

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Related Compounds

ethane;2-quinolin-2-ylindene-1,3-dione
CID 123277831
benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione
CID 66661911
sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione
CID 175667579
2-(6-ethoxyquinolin-2-yl)phenalene-1,3-dione
CID 4090872
3-bromofluoranthene;8-bromofluoranthene
CID 174507222
4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde
CID 145413571
(2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione
CID 98107557
3-bromobenzo[e]pyrene
CID 12727091
1-(2-bromonaphthalen-1-yl)acridine
CID 175119023
3-quinolin-2-yl-1,3-dihydroindol-2-one
CID 58723455
4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione
CID 174831755
2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione
CID 3124710

Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione?
The IUPAC name of (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione (CID 98456871) is (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione.
What is the SMILES notation for (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione?
The canonical SMILES for (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=O)[C@H]1c1ccc2ccccc2n1.
What is the InChIKey of (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione?
The InChIKey is JWOBQCWNPQCVIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H12BrNO2/c23-16-10-9-15-19-13(16)5-3-6-14(19)21(25)20(22(15)26)18-11-8-12-4-1-2-7-17(12)24-18/h1-11,20H/t20-/m0/s1.
What are the key properties of (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione?
(2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione has a molecular weight of 402.25 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione is sourced from PubChem (CID 98456871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).