2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol

C13H17NO2 — CID 163631578

IUPAC2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol
SMILESCN1C(O)C2=CC=CC3=CCCC(C32)C1O
InChIInChI=1S/C13H17NO2/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16/h2,4-6,10-13,15-16H,3,7H2,1H3
InChIKeyHWNRZNGDQVBLNO-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.02
Rot. Bonds

About 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol

2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol (PubChem CID 163631578) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol.

Molecular Properties

Compound Name2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol
PubChem CID163631578
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol
SMILESCN1C(O)C2=CC=CC3=CCCC(C32)C1O
InChIInChI=1S/C13H17NO2/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16/h2,4-6,10-13,15-16H,3,7H2,1H3
InChIKeyHWNRZNGDQVBLNO-UHFFFAOYSA-N
XLogP1.02
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol
CID 88987189
2-methyl-3,4,4a,5-tetrahydro-1H-isoquinolin-1-ol
CID 141374768
(1-methyl-3,4,4a,5-tetrahydro-2H-quinolin-6-yl)methanol
CID 154386511
8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol
CID 166865030
2-methyl-3,4,6,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 12228902

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol?
The IUPAC name of 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol (CID 163631578) is 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol.
What is the SMILES notation for 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol?
The canonical SMILES for 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol is CN1C(O)C2=CC=CC3=CCCC(C32)C1O.
What is the InChIKey of 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol?
The InChIKey is HWNRZNGDQVBLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16/h2,4-6,10-13,15-16H,3,7H2,1H3.
What are the key properties of 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol?
2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol has a molecular weight of 219.28 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[de]isoquinoline-1,3-diol is sourced from PubChem (CID 163631578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).