6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C14H19Cl2N — CID 70664486

IUPAC6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCc1ccc2c(c1Cl)CCC1(C)CNCC21.Cl
InChIInChI=1S/C14H18ClN.ClH/c1-9-3-4-10-11(13(9)15)5-6-14(2)8-16-7-12(10)14;/h3-4,12,16H,5-8H2,1-2H3;1H
InChIKeyTUFIWIRXWZWOSF-UHFFFAOYSA-N
MW272.22 g/mol
LogP3.71
Rot. Bonds

About 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 70664486) has the molecular formula C14H19Cl2N and a molecular weight of 272.22 g/mol. Its IUPAC name is 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID70664486
Molecular FormulaC14H19Cl2N
Molecular Weight272.22 g/mol
Exact Mass271.09
IUPAC Name6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCc1ccc2c(c1Cl)CCC1(C)CNCC21.Cl
InChIInChI=1S/C14H18ClN.ClH/c1-9-3-4-10-11(13(9)15)5-6-14(2)8-16-7-12(10)14;/h3-4,12,16H,5-8H2,1-2H3;1H
InChIKeyTUFIWIRXWZWOSF-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 70664486) is 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is Cc1ccc2c(c1Cl)CCC1(C)CNCC21.Cl.
What is the InChIKey of 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is TUFIWIRXWZWOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN.ClH/c1-9-3-4-10-11(13(9)15)5-6-14(2)8-16-7-12(10)14;/h3-4,12,16H,5-8H2,1-2H3;1H.
What are the key properties of 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 272.22 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 70664486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).