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

C12H14ClNO — CID 25231012

IUPAC(3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESC[C@]12CNC[C@H]1c1cccc(Cl)c1CO2
InChIInChI=1S/C12H14ClNO/c1-12-7-14-5-10(12)8-3-2-4-11(13)9(8)6-15-12/h2-4,10,14H,5-7H2,1H3/t10-,12-/m0/s1
InChIKeyUOSMONJCHYMERQ-JQWIXIFHSA-N
MW223.70 g/mol
LogP2.32
Rot. Bonds

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

(3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (PubChem CID 25231012) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is (3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
PubChem CID25231012
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name(3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESC[C@]12CNC[C@H]1c1cccc(Cl)c1CO2
InChIInChI=1S/C12H14ClNO/c1-12-7-14-5-10(12)8-3-2-4-11(13)9(8)6-15-12/h2-4,10,14H,5-7H2,1H3/t10-,12-/m0/s1
InChIKeyUOSMONJCHYMERQ-JQWIXIFHSA-N
XLogP2.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (CID 25231012) is (3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is C[C@]12CNC[C@H]1c1cccc(Cl)c1CO2.
What is the InChIKey of (3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The InChIKey is UOSMONJCHYMERQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-12-7-14-5-10(12)8-3-2-4-11(13)9(8)6-15-12/h2-4,10,14H,5-7H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
(3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole has a molecular weight of 223.70 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is sourced from PubChem (CID 25231012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).