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

C14H19ClN2O — CID 115884014

IUPAC5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cccc(Cl)c1CN1CC2CNCC2C1
InChIInChI=1S/C14H19ClN2O/c1-18-14-4-2-3-13(15)12(14)9-17-7-10-5-16-6-11(10)8-17/h2-4,10-11,16H,5-9H2,1H3
InChIKeyKNVGINUZHUBZQR-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.00
Rot. Bonds3

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

5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 115884014) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID115884014
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cccc(Cl)c1CN1CC2CNCC2C1
InChIInChI=1S/C14H19ClN2O/c1-18-14-4-2-3-13(15)12(14)9-17-7-10-5-16-6-11(10)8-17/h2-4,10-11,16H,5-9H2,1H3
InChIKeyKNVGINUZHUBZQR-UHFFFAOYSA-N
XLogP2.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 115884014) is 5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is COc1cccc(Cl)c1CN1CC2CNCC2C1.
What is the InChIKey of 5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is KNVGINUZHUBZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-18-14-4-2-3-13(15)12(14)9-17-7-10-5-16-6-11(10)8-17/h2-4,10-11,16H,5-9H2,1H3.
What are the key properties of 5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 266.77 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 115884014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).