1-chloro-6,7-dimethoxyisoquinoline

C11H10ClNO2 — CID 10640708

IUPAC1-chloro-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(Cl)c2cc1OC
InChIInChI=1S/C11H10ClNO2/c1-14-9-5-7-3-4-13-11(12)8(7)6-10(9)15-2/h3-6H,1-2H3
InChIKeyMPMDYPSDYGHVBM-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.91
Rot. Bonds2

About 1-chloro-6,7-dimethoxyisoquinoline

1-chloro-6,7-dimethoxyisoquinoline (PubChem CID 10640708) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 1-chloro-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-chloro-6,7-dimethoxyisoquinoline
PubChem CID10640708
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name1-chloro-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(Cl)c2cc1OC
InChIInChI=1S/C11H10ClNO2/c1-14-9-5-7-3-4-13-11(12)8(7)6-10(9)15-2/h3-6H,1-2H3
InChIKeyMPMDYPSDYGHVBM-UHFFFAOYSA-N
XLogP2.91
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-chloro-6,7-dimethoxyisoquinoline (CID 10640708) is 1-chloro-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-chloro-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-chloro-6,7-dimethoxyisoquinoline is COc1cc2ccnc(Cl)c2cc1OC.
What is the InChIKey of 1-chloro-6,7-dimethoxyisoquinoline?
The InChIKey is MPMDYPSDYGHVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-14-9-5-7-3-4-13-11(12)8(7)6-10(9)15-2/h3-6H,1-2H3.
What are the key properties of 1-chloro-6,7-dimethoxyisoquinoline?
1-chloro-6,7-dimethoxyisoquinoline has a molecular weight of 223.66 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 10640708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).