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

C14H16ClNO — CID 143778895

IUPAC(9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESC=Cc1ccc(Cl)c2c1[C@@H]1CNCC1(C)OC2
InChIInChI=1S/C14H16ClNO/c1-3-9-4-5-12(15)10-7-17-14(2)8-16-6-11(14)13(9)10/h3-5,11,16H,1,6-8H2,2H3/t11-,14?/m0/s1
InChIKeySQUCYJAVPFWIJB-ZSOXZCCMSA-N
MW249.74 g/mol
LogP2.96
Rot. Bonds1

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

(9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (PubChem CID 143778895) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
PubChem CID143778895
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESC=Cc1ccc(Cl)c2c1[C@@H]1CNCC1(C)OC2
InChIInChI=1S/C14H16ClNO/c1-3-9-4-5-12(15)10-7-17-14(2)8-16-6-11(14)13(9)10/h3-5,11,16H,1,6-8H2,2H3/t11-,14?/m0/s1
InChIKeySQUCYJAVPFWIJB-ZSOXZCCMSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The IUPAC name of (9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (CID 143778895) is (9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.
What is the SMILES notation for (9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The canonical SMILES for (9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is C=Cc1ccc(Cl)c2c1[C@@H]1CNCC1(C)OC2.
What is the InChIKey of (9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The InChIKey is SQUCYJAVPFWIJB-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-3-9-4-5-12(15)10-7-17-14(2)8-16-6-11(14)13(9)10/h3-5,11,16H,1,6-8H2,2H3/t11-,14?/m0/s1.
What are the key properties of (9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
(9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole has a molecular weight of 249.74 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is sourced from PubChem (CID 143778895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).