1,7-dichloro-3-methylisoquinoline

C10H7Cl2N — CID 21388033

IUPAC1,7-dichloro-3-methylisoquinoline
SMILESCc1cc2ccc(Cl)cc2c(Cl)n1
InChIInChI=1S/C10H7Cl2N/c1-6-4-7-2-3-8(11)5-9(7)10(12)13-6/h2-5H,1H3
InChIKeyOGHAEMCBPGWRAP-UHFFFAOYSA-N
MW212.08 g/mol
LogP3.85
Rot. Bonds

About 1,7-dichloro-3-methylisoquinoline

1,7-dichloro-3-methylisoquinoline (PubChem CID 21388033) has the molecular formula C10H7Cl2N and a molecular weight of 212.08 g/mol. Its IUPAC name is 1,7-dichloro-3-methylisoquinoline.

Molecular Properties

Compound Name1,7-dichloro-3-methylisoquinoline
PubChem CID21388033
Molecular FormulaC10H7Cl2N
Molecular Weight212.08 g/mol
Exact Mass211.00
IUPAC Name1,7-dichloro-3-methylisoquinoline
SMILESCc1cc2ccc(Cl)cc2c(Cl)n1
InChIInChI=1S/C10H7Cl2N/c1-6-4-7-2-3-8(11)5-9(7)10(12)13-6/h2-5H,1H3
InChIKeyOGHAEMCBPGWRAP-UHFFFAOYSA-N
XLogP3.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 1,7-dichloro-3-methylisoquinoline?
The IUPAC name of 1,7-dichloro-3-methylisoquinoline (CID 21388033) is 1,7-dichloro-3-methylisoquinoline.
What is the SMILES notation for 1,7-dichloro-3-methylisoquinoline?
The canonical SMILES for 1,7-dichloro-3-methylisoquinoline is Cc1cc2ccc(Cl)cc2c(Cl)n1.
What is the InChIKey of 1,7-dichloro-3-methylisoquinoline?
The InChIKey is OGHAEMCBPGWRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N/c1-6-4-7-2-3-8(11)5-9(7)10(12)13-6/h2-5H,1H3.
What are the key properties of 1,7-dichloro-3-methylisoquinoline?
1,7-dichloro-3-methylisoquinoline has a molecular weight of 212.08 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dichloro-3-methylisoquinoline is sourced from PubChem (CID 21388033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).