1-chloro-6-methoxy-2-methyl-1H-isoquinoline

C11H12ClNO — CID 141404601

IUPAC1-chloro-6-methoxy-2-methyl-1H-isoquinoline
SMILESCOc1ccc2c(c1)C=CN(C)C2Cl
InChIInChI=1S/C11H12ClNO/c1-13-6-5-8-7-9(14-2)3-4-10(8)11(13)12/h3-7,11H,1-2H3
InChIKeyODQNXRRQROKRAX-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.85
Rot. Bonds1

About 1-chloro-6-methoxy-2-methyl-1H-isoquinoline

1-chloro-6-methoxy-2-methyl-1H-isoquinoline (PubChem CID 141404601) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 1-chloro-6-methoxy-2-methyl-1H-isoquinoline.

Molecular Properties

Compound Name1-chloro-6-methoxy-2-methyl-1H-isoquinoline
PubChem CID141404601
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name1-chloro-6-methoxy-2-methyl-1H-isoquinoline
SMILESCOc1ccc2c(c1)C=CN(C)C2Cl
InChIInChI=1S/C11H12ClNO/c1-13-6-5-8-7-9(14-2)3-4-10(8)11(13)12/h3-7,11H,1-2H3
InChIKeyODQNXRRQROKRAX-UHFFFAOYSA-N
XLogP2.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxy-2-methyl-1H-isoquinoline?
The IUPAC name of 1-chloro-6-methoxy-2-methyl-1H-isoquinoline (CID 141404601) is 1-chloro-6-methoxy-2-methyl-1H-isoquinoline.
What is the SMILES notation for 1-chloro-6-methoxy-2-methyl-1H-isoquinoline?
The canonical SMILES for 1-chloro-6-methoxy-2-methyl-1H-isoquinoline is COc1ccc2c(c1)C=CN(C)C2Cl.
What is the InChIKey of 1-chloro-6-methoxy-2-methyl-1H-isoquinoline?
The InChIKey is ODQNXRRQROKRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-13-6-5-8-7-9(14-2)3-4-10(8)11(13)12/h3-7,11H,1-2H3.
What are the key properties of 1-chloro-6-methoxy-2-methyl-1H-isoquinoline?
1-chloro-6-methoxy-2-methyl-1H-isoquinoline has a molecular weight of 209.68 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxy-2-methyl-1H-isoquinoline is sourced from PubChem (CID 141404601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).