5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H18BrClN2 — CID 114077069

IUPAC5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C14H18BrClN2/c1-9-13-6-17-5-11(13)8-18(9)7-10-4-12(15)2-3-14(10)16/h2-4,9,11,13,17H,5-8H2,1H3
InChIKeyHGXFOYZESCCERE-UHFFFAOYSA-N
MW329.67 g/mol
LogP3.14
Rot. Bonds2

About 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114077069) has the molecular formula C14H18BrClN2 and a molecular weight of 329.67 g/mol. Its IUPAC name is 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114077069
Molecular FormulaC14H18BrClN2
Molecular Weight329.67 g/mol
Exact Mass328.03
IUPAC Name5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C14H18BrClN2/c1-9-13-6-17-5-11(13)8-18(9)7-10-4-12(15)2-3-14(10)16/h2-4,9,11,13,17H,5-8H2,1H3
InChIKeyHGXFOYZESCCERE-UHFFFAOYSA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-bromophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213416
5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209795
5-[(2,5-dichlorophenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209343
5-[(2-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210692
5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79701186
5-[(4-chloro-3-nitrophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115558554
4-methyl-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211652
5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207872
5-[(2-methoxy-5-methylphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209809
5-[(2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210698
5-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 102841811
5-[(3,5-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 105404951

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114077069) is 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1Cc1cc(Br)ccc1Cl.
What is the InChIKey of 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is HGXFOYZESCCERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2/c1-9-13-6-17-5-11(13)8-18(9)7-10-4-12(15)2-3-14(10)16/h2-4,9,11,13,17H,5-8H2,1H3.
What are the key properties of 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 329.67 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114077069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).