1,1-dimethoxy-2H-isoquinoline

C11H13NO2 — CID 21256680

IUPAC1,1-dimethoxy-2H-isoquinoline
SMILESCOC1(OC)NC=Cc2ccccc21
InChIInChI=1S/C11H13NO2/c1-13-11(14-2)10-6-4-3-5-9(10)7-8-12-11/h3-8,12H,1-2H3
InChIKeyQXIWCXBQTCPAFO-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.66
Rot. Bonds2

About 1,1-dimethoxy-2H-isoquinoline

1,1-dimethoxy-2H-isoquinoline (PubChem CID 21256680) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1,1-dimethoxy-2H-isoquinoline.

Molecular Properties

Compound Name1,1-dimethoxy-2H-isoquinoline
PubChem CID21256680
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1,1-dimethoxy-2H-isoquinoline
SMILESCOC1(OC)NC=Cc2ccccc21
InChIInChI=1S/C11H13NO2/c1-13-11(14-2)10-6-4-3-5-9(10)7-8-12-11/h3-8,12H,1-2H3
InChIKeyQXIWCXBQTCPAFO-UHFFFAOYSA-N
XLogP1.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

{[2-(Dimethoxymethyl)phenyl]methyl}(methyl)amine
CID 84773600
[2-(Dimethoxymethyl)phenyl]methanamine
CID 84768463
2-Phenyldihydrooxazole
CID 18505521
Dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 66811083
Methoxy-dihydroisoquinoline
CID 70426915
1h-Isoquinolinol
CID 90370206
dimethoxy-N-methylbenzylamin
CID 121342257
benzyl N-[(2-methylphenyl)methyl]carbamate
CID 127503615
Dimethoxyisoindoline
CID 129816721
1,2-Dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate
CID 175389446
(1R)-6-fluoro-N-methyl-3,4-dihydro-1H-isochromen-1-amine
CID 175402531
(1S)-8-fluoro-N-methyl-3,4-dihydro-1H-isochromen-1-amine
CID 175402532

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2H-isoquinoline?
The IUPAC name of 1,1-dimethoxy-2H-isoquinoline (CID 21256680) is 1,1-dimethoxy-2H-isoquinoline.
What is the SMILES notation for 1,1-dimethoxy-2H-isoquinoline?
The canonical SMILES for 1,1-dimethoxy-2H-isoquinoline is COC1(OC)NC=Cc2ccccc21.
What is the InChIKey of 1,1-dimethoxy-2H-isoquinoline?
The InChIKey is QXIWCXBQTCPAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-13-11(14-2)10-6-4-3-5-9(10)7-8-12-11/h3-8,12H,1-2H3.
What are the key properties of 1,1-dimethoxy-2H-isoquinoline?
1,1-dimethoxy-2H-isoquinoline has a molecular weight of 191.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2H-isoquinoline is sourced from PubChem (CID 21256680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).