2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone

C13H14Cl2N2O — CID 66212765

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CC2CNCC2C1
InChIInChI=1S/C13H14Cl2N2O/c14-10-2-1-3-11(15)12(10)13(18)17-6-8-4-16-5-9(8)7-17/h1-3,8-9,16H,4-7H2
InChIKeyRKRWQSWBGVYRLR-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.28
Rot. Bonds1

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone (PubChem CID 66212765) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone
PubChem CID66212765
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CC2CNCC2C1
InChIInChI=1S/C13H14Cl2N2O/c14-10-2-1-3-11(15)12(10)13(18)17-6-8-4-16-5-9(8)7-17/h1-3,8-9,16H,4-7H2
InChIKeyRKRWQSWBGVYRLR-UHFFFAOYSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,6-dichlorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66213440
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 120660254
(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098
[(3R,5R)-3,5-bis(trifluoromethyl)piperidin-1-yl]-(2,6-dichlorophenyl)methanone
CID 125129727
azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-iodophenyl)methanone;hydrochloride
CID 120656296
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 120655547
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-chlorofuran-3-yl)methanone
CID 106688551
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,3-dichlorophenoxy)-3-pyridinyl]methanone
CID 120657843
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone (CID 66212765) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone is O=C(c1c(Cl)cccc1Cl)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone?
The InChIKey is RKRWQSWBGVYRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c14-10-2-1-3-11(15)12(10)13(18)17-6-8-4-16-5-9(8)7-17/h1-3,8-9,16H,4-7H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone has a molecular weight of 285.17 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 66212765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).