5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H18Cl2N2 — CID 66211770

IUPAC5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1cc(Cl)ccc1Cl)N1CC2CNCC2C1
InChIInChI=1S/C14H18Cl2N2/c1-9(13-4-12(15)2-3-14(13)16)18-7-10-5-17-6-11(10)8-18/h2-4,9-11,17H,5-8H2,1H3
InChIKeyOTKPOQLHMUBZQH-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.21
Rot. Bonds2

About 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66211770) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66211770
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1cc(Cl)ccc1Cl)N1CC2CNCC2C1
InChIInChI=1S/C14H18Cl2N2/c1-9(13-4-12(15)2-3-14(13)16)18-7-10-5-17-6-11(10)8-18/h2-4,9-11,17H,5-8H2,1H3
InChIKeyOTKPOQLHMUBZQH-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-amine
CID 65244974
(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042199
2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol
CID 66211761
5-[1-(4-chlorophenyl)propan-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114081357
5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207872
5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211266
(3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042222
5-[(2,5-dichlorophenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209343
2-[4-[1-(2,5-dichlorophenyl)ethyl]morpholin-2-yl]acetic acid
CID 66433750
4-chloro-2-[1-(2,6-dimethylmorpholin-4-yl)ethyl]phenol
CID 82974210
5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 120659100

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66211770) is 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(c1cc(Cl)ccc1Cl)N1CC2CNCC2C1.
What is the InChIKey of 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is OTKPOQLHMUBZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2/c1-9(13-4-12(15)2-3-14(13)16)18-7-10-5-17-6-11(10)8-18/h2-4,9-11,17H,5-8H2,1H3.
What are the key properties of 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 285.22 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66211770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).