4-chloro-3-(chloromethyl)isoquinoline

C10H7Cl2N — CID 12051756

IUPAC4-chloro-3-(chloromethyl)isoquinoline
SMILESClCc1ncc2ccccc2c1Cl
InChIInChI=1S/C10H7Cl2N/c11-5-9-10(12)8-4-2-1-3-7(8)6-13-9/h1-4,6H,5H2
InChIKeyWQDKCESMOMIBFD-UHFFFAOYSA-N
MW212.08 g/mol
LogP3.63
Rot. Bonds1

About 4-chloro-3-(chloromethyl)isoquinoline

4-chloro-3-(chloromethyl)isoquinoline (PubChem CID 12051756) has the molecular formula C10H7Cl2N and a molecular weight of 212.08 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)isoquinoline.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)isoquinoline
PubChem CID12051756
Molecular FormulaC10H7Cl2N
Molecular Weight212.08 g/mol
Exact Mass211.00
IUPAC Name4-chloro-3-(chloromethyl)isoquinoline
SMILESClCc1ncc2ccccc2c1Cl
InChIInChI=1S/C10H7Cl2N/c11-5-9-10(12)8-4-2-1-3-7(8)6-13-9/h1-4,6H,5H2
InChIKeyWQDKCESMOMIBFD-UHFFFAOYSA-N
XLogP3.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)isoquinoline?
The IUPAC name of 4-chloro-3-(chloromethyl)isoquinoline (CID 12051756) is 4-chloro-3-(chloromethyl)isoquinoline.
What is the SMILES notation for 4-chloro-3-(chloromethyl)isoquinoline?
The canonical SMILES for 4-chloro-3-(chloromethyl)isoquinoline is ClCc1ncc2ccccc2c1Cl.
What is the InChIKey of 4-chloro-3-(chloromethyl)isoquinoline?
The InChIKey is WQDKCESMOMIBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N/c11-5-9-10(12)8-4-2-1-3-7(8)6-13-9/h1-4,6H,5H2.
What are the key properties of 4-chloro-3-(chloromethyl)isoquinoline?
4-chloro-3-(chloromethyl)isoquinoline has a molecular weight of 212.08 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)isoquinoline is sourced from PubChem (CID 12051756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).