(3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione

C15H8BrCl2NO2 — CID 1037203

IUPAC(3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione
SMILESO=C1Nc2c(ccc(Cl)c2Cl)C(=O)[C@@]1(Br)c1ccccc1
InChIInChI=1S/C15H8BrCl2NO2/c16-15(8-4-2-1-3-5-8)13(20)9-6-7-10(17)11(18)12(9)19-14(15)21/h1-7H,(H,19,21)/t15-/m0/s1
InChIKeyNDULFUASIPNPKC-HNNXBMFYSA-N
MW385.04 g/mol
LogP4.42
Rot. Bonds1

About (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione

(3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione (PubChem CID 1037203) has the molecular formula C15H8BrCl2NO2 and a molecular weight of 385.04 g/mol. Its IUPAC name is (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione.

Molecular Properties

Compound Name(3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione
PubChem CID1037203
Molecular FormulaC15H8BrCl2NO2
Molecular Weight385.04 g/mol
Exact Mass382.91
IUPAC Name(3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione
SMILESO=C1Nc2c(ccc(Cl)c2Cl)C(=O)[C@@]1(Br)c1ccccc1
InChIInChI=1S/C15H8BrCl2NO2/c16-15(8-4-2-1-3-5-8)13(20)9-6-7-10(17)11(18)12(9)19-14(15)21/h1-7H,(H,19,21)/t15-/m0/s1
InChIKeyNDULFUASIPNPKC-HNNXBMFYSA-N
XLogP4.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.04
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione?
The IUPAC name of (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione (CID 1037203) is (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione.
What is the SMILES notation for (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione?
The canonical SMILES for (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione is O=C1Nc2c(ccc(Cl)c2Cl)C(=O)[C@@]1(Br)c1ccccc1.
What is the InChIKey of (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione?
The InChIKey is NDULFUASIPNPKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H8BrCl2NO2/c16-15(8-4-2-1-3-5-8)13(20)9-6-7-10(17)11(18)12(9)19-14(15)21/h1-7H,(H,19,21)/t15-/m0/s1.
What are the key properties of (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione?
(3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione has a molecular weight of 385.04 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-7,8-dichloro-3-phenyl-1H-quinoline-2,4-dione is sourced from PubChem (CID 1037203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).