(3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C12H10ClN3O2 — CID 7332681

IUPAC(3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESC[C@@]12N=NC[C@H]1C(=O)N(c1ccccc1Cl)C2=O
InChIInChI=1S/C12H10ClN3O2/c1-12-7(6-14-15-12)10(17)16(11(12)18)9-5-3-2-4-8(9)13/h2-5,7H,6H2,1H3/t7-,12+/m0/s1
InChIKeyNKQKEBCVXWAOPW-JVXZTZIISA-N
MW263.68 g/mol
LogP2.05
Rot. Bonds1

About (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 7332681) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID7332681
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name(3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESC[C@@]12N=NC[C@H]1C(=O)N(c1ccccc1Cl)C2=O
InChIInChI=1S/C12H10ClN3O2/c1-12-7(6-14-15-12)10(17)16(11(12)18)9-5-3-2-4-8(9)13/h2-5,7H,6H2,1H3/t7-,12+/m0/s1
InChIKeyNKQKEBCVXWAOPW-JVXZTZIISA-N
XLogP2.05
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-chlorophenyl)-5,6-dimethyl-1,3-diazinane-2,4-dione
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1-(2,3-dichlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112599049
2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2856238
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 7332681) is (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is C[C@@]12N=NC[C@H]1C(=O)N(c1ccccc1Cl)C2=O.
What is the InChIKey of (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is NKQKEBCVXWAOPW-JVXZTZIISA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-12-7(6-14-15-12)10(17)16(11(12)18)9-5-3-2-4-8(9)13/h2-5,7H,6H2,1H3/t7-,12+/m0/s1.
What are the key properties of (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 263.68 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-chlorophenyl)-6a-methyl-3,3a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 7332681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).