4-bromo-7-chloroisoquinoline;ethane

C13H17BrClN — CID 167508730

IUPAC4-bromo-7-chloroisoquinoline;ethane
SMILESCC.CC.Clc1ccc2c(Br)cncc2c1
InChIInChI=1S/C9H5BrClN.2C2H6/c10-9-5-12-4-6-3-7(11)1-2-8(6)9;2*1-2/h1-5H;2*1-2H3
InChIKeyVVHWFYFJCKAIQW-UHFFFAOYSA-N
MW302.64 g/mol
LogP5.70
Rot. Bonds

About 4-bromo-7-chloroisoquinoline;ethane

4-bromo-7-chloroisoquinoline;ethane (PubChem CID 167508730) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 4-bromo-7-chloroisoquinoline;ethane.

Molecular Properties

Compound Name4-bromo-7-chloroisoquinoline;ethane
PubChem CID167508730
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name4-bromo-7-chloroisoquinoline;ethane
SMILESCC.CC.Clc1ccc2c(Br)cncc2c1
InChIInChI=1S/C9H5BrClN.2C2H6/c10-9-5-12-4-6-3-7(11)1-2-8(6)9;2*1-2/h1-5H;2*1-2H3
InChIKeyVVHWFYFJCKAIQW-UHFFFAOYSA-N
XLogP5.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-bromo-7-chloroisoquinoline;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloroisoquinoline;ethane?
The IUPAC name of 4-bromo-7-chloroisoquinoline;ethane (CID 167508730) is 4-bromo-7-chloroisoquinoline;ethane.
What is the SMILES notation for 4-bromo-7-chloroisoquinoline;ethane?
The canonical SMILES for 4-bromo-7-chloroisoquinoline;ethane is CC.CC.Clc1ccc2c(Br)cncc2c1.
What is the InChIKey of 4-bromo-7-chloroisoquinoline;ethane?
The InChIKey is VVHWFYFJCKAIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN.2C2H6/c10-9-5-12-4-6-3-7(11)1-2-8(6)9;2*1-2/h1-5H;2*1-2H3.
What are the key properties of 4-bromo-7-chloroisoquinoline;ethane?
4-bromo-7-chloroisoquinoline;ethane has a molecular weight of 302.64 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloroisoquinoline;ethane is sourced from PubChem (CID 167508730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).