(3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C15H19Cl2N — CID 70664783

IUPAC(3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESC=Cc1ccc2c(c1Cl)CC[C@]1(C)CNC[C@H]21.Cl
InChIInChI=1S/C15H18ClN.ClH/c1-3-10-4-5-11-12(14(10)16)6-7-15(2)9-17-8-13(11)15;/h3-5,13,17H,1,6-9H2,2H3;1H/t13-,15-;/m1./s1
InChIKeyKROKDWMFLORDGT-SWYZXDRTSA-N
MW284.23 g/mol
LogP4.04
Rot. Bonds1

About (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

(3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 70664783) has the molecular formula C15H19Cl2N and a molecular weight of 284.23 g/mol. Its IUPAC name is (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name(3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID70664783
Molecular FormulaC15H19Cl2N
Molecular Weight284.23 g/mol
Exact Mass283.09
IUPAC Name(3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESC=Cc1ccc2c(c1Cl)CC[C@]1(C)CNC[C@H]21.Cl
InChIInChI=1S/C15H18ClN.ClH/c1-3-10-4-5-11-12(14(10)16)6-7-15(2)9-17-8-13(11)15;/h3-5,13,17H,1,6-9H2,2H3;1H/t13-,15-;/m1./s1
InChIKeyKROKDWMFLORDGT-SWYZXDRTSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 70664783) is (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is C=Cc1ccc2c(c1Cl)CC[C@]1(C)CNC[C@H]21.Cl.
What is the InChIKey of (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is KROKDWMFLORDGT-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H18ClN.ClH/c1-3-10-4-5-11-12(14(10)16)6-7-15(2)9-17-8-13(11)15;/h3-5,13,17H,1,6-9H2,2H3;1H/t13-,15-;/m1./s1.
What are the key properties of (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
(3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 284.23 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 70664783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).