(3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

C12H13Cl2NO — CID 59448531

IUPAC(3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESC[C@]12CNC[C@H]1c1c(Cl)ccc(Cl)c1CO2
InChIInChI=1S/C12H13Cl2NO/c1-12-6-15-4-8(12)11-7(5-16-12)9(13)2-3-10(11)14/h2-3,8,15H,4-6H2,1H3/t8-,12-/m0/s1
InChIKeyJWYJDWLEYSSVRU-UFBFGSQYSA-N
MW258.15 g/mol
LogP2.97
Rot. Bonds

About (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

(3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (PubChem CID 59448531) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
PubChem CID59448531
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name(3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESC[C@]12CNC[C@H]1c1c(Cl)ccc(Cl)c1CO2
InChIInChI=1S/C12H13Cl2NO/c1-12-6-15-4-8(12)11-7(5-16-12)9(13)2-3-10(11)14/h2-3,8,15H,4-6H2,1H3/t8-,12-/m0/s1
InChIKeyJWYJDWLEYSSVRU-UFBFGSQYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (CID 59448531) is (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is C[C@]12CNC[C@H]1c1c(Cl)ccc(Cl)c1CO2.
What is the InChIKey of (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The InChIKey is JWYJDWLEYSSVRU-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-12-6-15-4-8(12)11-7(5-16-12)9(13)2-3-10(11)14/h2-3,8,15H,4-6H2,1H3/t8-,12-/m0/s1.
What are the key properties of (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
(3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole has a molecular weight of 258.15 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is sourced from PubChem (CID 59448531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).