2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

C20H20ClNO2 — CID 2873248

IUPAC2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESO=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO2/c21-11-4-1-5-12(10-11)22-19(23)17-15-8-2-6-13(15)14-7-3-9-16(14)18(17)20(22)24/h1,4-5,10,15-18H,2-3,6-9H2
InChIKeyKFWBPLWYFUKRBD-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.36
Rot. Bonds1

About 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (PubChem CID 2873248) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
PubChem CID2873248
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESO=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO2/c21-11-4-1-5-12(10-11)22-19(23)17-15-8-2-6-13(15)14-7-3-9-16(14)18(17)20(22)24/h1,4-5,10,15-18H,2-3,6-9H2
InChIKeyKFWBPLWYFUKRBD-UHFFFAOYSA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2732286
2-(3-chlorophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
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2-(4-fluorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-1H-dicyclopenta[e,g]isoindole-1,3(2H)-dione
CID 650964
N-[2-{4-(3-Chlorophenyl)-piperazin-1-yl}-ethyl]-3-cyclohexyl-pyrrolidine-2,5-dione
CID 25269976
(2S,6R)-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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(2R,6S)-4-(3-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44389123
(2R,6S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44392268
(1S,2R,6S,7R)-4-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 156014041
2-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2854579
3-(4-Chloro-benzyl)-1-p-tolyl-pyrrolidine-2,5-dione
CID 2865277
2-Phenyl-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-1H-dicyclopenta[e,g]isoindole-1,3(2H)-dione
CID 583938

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The IUPAC name of 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (CID 2873248) is 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The canonical SMILES for 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The InChIKey is KFWBPLWYFUKRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c21-11-4-1-5-12(10-11)22-19(23)17-15-8-2-6-13(15)14-7-3-9-16(14)18(17)20(22)24/h1,4-5,10,15-18H,2-3,6-9H2.
What are the key properties of 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione has a molecular weight of 341.84 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is sourced from PubChem (CID 2873248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).