(2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione

C11H7Cl2NO2 — CID 98116020

IUPAC(2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione
SMILESO=C1C(=O)[C@H](c2ccccc2)NC(Cl)=C1Cl
InChIInChI=1S/C11H7Cl2NO2/c12-7-9(15)10(16)8(14-11(7)13)6-4-2-1-3-5-6/h1-5,8,14H/t8-/m0/s1
InChIKeyDTZSAHBHHRFUPP-QMMMGPOBSA-N
MW256.09 g/mol
LogP2.12
Rot. Bonds1

About (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione

(2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione (PubChem CID 98116020) has the molecular formula C11H7Cl2NO2 and a molecular weight of 256.09 g/mol. Its IUPAC name is (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione.

Molecular Properties

Compound Name(2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione
PubChem CID98116020
Molecular FormulaC11H7Cl2NO2
Molecular Weight256.09 g/mol
Exact Mass254.99
IUPAC Name(2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione
SMILESO=C1C(=O)[C@H](c2ccccc2)NC(Cl)=C1Cl
InChIInChI=1S/C11H7Cl2NO2/c12-7-9(15)10(16)8(14-11(7)13)6-4-2-1-3-5-6/h1-5,8,14H/t8-/m0/s1
InChIKeyDTZSAHBHHRFUPP-QMMMGPOBSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083
4-(4-chlorophenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dione
CID 12830729
(4S)-4-phenyl-1,3-oxazolidine-2,5-dione
CID 11019396
5-phenyl-(411C)1,3-diazolidine-2,4-dione
CID 90678716
(5R)-2,5-diphenyl-4,5-dihydro-1,3,4-oxadiazin-6-one
CID 13063059
(5S,6R)-6-methyl-5-phenylpiperidin-2-one
CID 134491126
(3R)-3-methyl-5-phenylpyrrolidin-2-one
CID 155223213
(4R,5S)-4-amino-5-phenylpyrrolidin-2-one
CID 95435375
4-amino-5-phenylpyrrolidin-2-one
CID 75606920
(4S)-4-amino-5-phenylpyrrolidin-2-one;(4S,5R)-4-amino-5-phenylpyrrolidin-2-one
CID 158341952
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 698911
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5395441

Frequently Asked Questions

What is the IUPAC name of (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione?
The IUPAC name of (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione (CID 98116020) is (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione.
What is the SMILES notation for (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione?
The canonical SMILES for (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione is O=C1C(=O)[C@H](c2ccccc2)NC(Cl)=C1Cl.
What is the InChIKey of (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione?
The InChIKey is DTZSAHBHHRFUPP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H7Cl2NO2/c12-7-9(15)10(16)8(14-11(7)13)6-4-2-1-3-5-6/h1-5,8,14H/t8-/m0/s1.
What are the key properties of (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione?
(2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione has a molecular weight of 256.09 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,6-dichloro-2-phenyl-1,2-dihydropyridine-3,4-dione is sourced from PubChem (CID 98116020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).