1,8-dichloro-6-propan-2-ylisoquinoline

C12H11Cl2N — CID 165177949

IUPAC1,8-dichloro-6-propan-2-ylisoquinoline
SMILESCC(C)c1cc(Cl)c2c(Cl)nccc2c1
InChIInChI=1S/C12H11Cl2N/c1-7(2)9-5-8-3-4-15-12(14)11(8)10(13)6-9/h3-7H,1-2H3
InChIKeyBEXQHRXUDMNTRU-UHFFFAOYSA-N
MW240.13 g/mol
LogP4.66
Rot. Bonds1

About 1,8-dichloro-6-propan-2-ylisoquinoline

1,8-dichloro-6-propan-2-ylisoquinoline (PubChem CID 165177949) has the molecular formula C12H11Cl2N and a molecular weight of 240.13 g/mol. Its IUPAC name is 1,8-dichloro-6-propan-2-ylisoquinoline.

Molecular Properties

Compound Name1,8-dichloro-6-propan-2-ylisoquinoline
PubChem CID165177949
Molecular FormulaC12H11Cl2N
Molecular Weight240.13 g/mol
Exact Mass239.03
IUPAC Name1,8-dichloro-6-propan-2-ylisoquinoline
SMILESCC(C)c1cc(Cl)c2c(Cl)nccc2c1
InChIInChI=1S/C12H11Cl2N/c1-7(2)9-5-8-3-4-15-12(14)11(8)10(13)6-9/h3-7H,1-2H3
InChIKeyBEXQHRXUDMNTRU-UHFFFAOYSA-N
XLogP4.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 54.66
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 1,8-dichloro-6-propan-2-ylisoquinoline?
The IUPAC name of 1,8-dichloro-6-propan-2-ylisoquinoline (CID 165177949) is 1,8-dichloro-6-propan-2-ylisoquinoline.
What is the SMILES notation for 1,8-dichloro-6-propan-2-ylisoquinoline?
The canonical SMILES for 1,8-dichloro-6-propan-2-ylisoquinoline is CC(C)c1cc(Cl)c2c(Cl)nccc2c1.
What is the InChIKey of 1,8-dichloro-6-propan-2-ylisoquinoline?
The InChIKey is BEXQHRXUDMNTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N/c1-7(2)9-5-8-3-4-15-12(14)11(8)10(13)6-9/h3-7H,1-2H3.
What are the key properties of 1,8-dichloro-6-propan-2-ylisoquinoline?
1,8-dichloro-6-propan-2-ylisoquinoline has a molecular weight of 240.13 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-6-propan-2-ylisoquinoline is sourced from PubChem (CID 165177949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).