1,6-dichloro-3,5-dimethylisoquinoline

C11H9Cl2N — CID 114517523

IUPAC1,6-dichloro-3,5-dimethylisoquinoline
SMILESCc1cc2c(C)c(Cl)ccc2c(Cl)n1
InChIInChI=1S/C11H9Cl2N/c1-6-5-9-7(2)10(12)4-3-8(9)11(13)14-6/h3-5H,1-2H3
InChIKeyOZNGBQQIIJMAEU-UHFFFAOYSA-N
MW226.11 g/mol
LogP4.16
Rot. Bonds

About 1,6-dichloro-3,5-dimethylisoquinoline

1,6-dichloro-3,5-dimethylisoquinoline (PubChem CID 114517523) has the molecular formula C11H9Cl2N and a molecular weight of 226.11 g/mol. Its IUPAC name is 1,6-dichloro-3,5-dimethylisoquinoline.

Molecular Properties

Compound Name1,6-dichloro-3,5-dimethylisoquinoline
PubChem CID114517523
Molecular FormulaC11H9Cl2N
Molecular Weight226.11 g/mol
Exact Mass225.01
IUPAC Name1,6-dichloro-3,5-dimethylisoquinoline
SMILESCc1cc2c(C)c(Cl)ccc2c(Cl)n1
InChIInChI=1S/C11H9Cl2N/c1-6-5-9-7(2)10(12)4-3-8(9)11(13)14-6/h3-5H,1-2H3
InChIKeyOZNGBQQIIJMAEU-UHFFFAOYSA-N
XLogP4.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3,5-dimethylisoquinoline
CID 88921604
1-chloro-3-methylisoquinolin-5-amine
CID 84664426
7-chloro-2,4,8-trimethylquinoline;ethane
CID 170974379
(7-chloro-2,8-dimethylquinolin-4-yl)boronic acid
CID 75485966
1,7-dichloro-3-methylisoquinoline
CID 21388033
2-chloro-3,4,6-trimethylpyridine
CID 19867372
4,7-dichloro-2-(3,5-difluorophenyl)-8-methylquinazoline
CID 114589521
4,7-dichloro-8-fluoro-2-methylquinoline
CID 43668400
1,6-dichloro-5-fluoro-3-methyl-2,7-naphthyridine
CID 172607213
1-chloro-4-methylisoquinolin-3-amine
CID 606022
7-bromo-1-chloro-5-fluoro-3-methylisoquinoline
CID 114517527
4-bromo-7,8-dichloro-2-methylquinoline
CID 39346159

Frequently Asked Questions

What is the IUPAC name of 1,6-dichloro-3,5-dimethylisoquinoline?
The IUPAC name of 1,6-dichloro-3,5-dimethylisoquinoline (CID 114517523) is 1,6-dichloro-3,5-dimethylisoquinoline.
What is the SMILES notation for 1,6-dichloro-3,5-dimethylisoquinoline?
The canonical SMILES for 1,6-dichloro-3,5-dimethylisoquinoline is Cc1cc2c(C)c(Cl)ccc2c(Cl)n1.
What is the InChIKey of 1,6-dichloro-3,5-dimethylisoquinoline?
The InChIKey is OZNGBQQIIJMAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N/c1-6-5-9-7(2)10(12)4-3-8(9)11(13)14-6/h3-5H,1-2H3.
What are the key properties of 1,6-dichloro-3,5-dimethylisoquinoline?
1,6-dichloro-3,5-dimethylisoquinoline has a molecular weight of 226.11 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-3,5-dimethylisoquinoline is sourced from PubChem (CID 114517523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).