2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride

C13H16ClNO — CID 18361986

IUPAC2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride
SMILESCl.O=C1CC2CCNCC2=C2C=CC=CC12
InChIInChI=1S/C13H15NO.ClH/c15-13-7-9-5-6-14-8-12(9)10-3-1-2-4-11(10)13;/h1-4,9,11,14H,5-8H2;1H
InChIKeyKLLHHZKPXYRDLL-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.03
Rot. Bonds

About 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride

2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride (PubChem CID 18361986) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride.

Molecular Properties

Compound Name2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride
PubChem CID18361986
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride
SMILESCl.O=C1CC2CCNCC2=C2C=CC=CC12
InChIInChI=1S/C13H15NO.ClH/c15-13-7-9-5-6-14-8-12(9)10-3-1-2-4-11(10)13;/h1-4,9,11,14H,5-8H2;1H
InChIKeyKLLHHZKPXYRDLL-UHFFFAOYSA-N
XLogP2.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride?
The IUPAC name of 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride (CID 18361986) is 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride.
What is the SMILES notation for 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride?
The canonical SMILES for 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride is Cl.O=C1CC2CCNCC2=C2C=CC=CC12.
What is the InChIKey of 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride?
The InChIKey is KLLHHZKPXYRDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.ClH/c15-13-7-9-5-6-14-8-12(9)10-3-1-2-4-11(10)13;/h1-4,9,11,14H,5-8H2;1H.
What are the key properties of 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride?
2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride has a molecular weight of 237.73 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride is sourced from PubChem (CID 18361986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).