4-(chloromethyl)isoquinoline;hydrochloride

C10H9Cl2N — CID 12746379

IUPAC4-(chloromethyl)isoquinoline;hydrochloride
SMILESCl.ClCc1cncc2ccccc12
InChIInChI=1S/C10H8ClN.ClH/c11-5-9-7-12-6-8-3-1-2-4-10(8)9;/h1-4,6-7H,5H2;1H
InChIKeyVEWQBAQYVPCFRT-UHFFFAOYSA-N
MW214.10 g/mol
LogP3.40
Rot. Bonds1

About 4-(chloromethyl)isoquinoline;hydrochloride

4-(chloromethyl)isoquinoline;hydrochloride (PubChem CID 12746379) has the molecular formula C10H9Cl2N and a molecular weight of 214.10 g/mol. Its IUPAC name is 4-(chloromethyl)isoquinoline;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)isoquinoline;hydrochloride
PubChem CID12746379
Molecular FormulaC10H9Cl2N
Molecular Weight214.10 g/mol
Exact Mass213.01
IUPAC Name4-(chloromethyl)isoquinoline;hydrochloride
SMILESCl.ClCc1cncc2ccccc12
InChIInChI=1S/C10H8ClN.ClH/c11-5-9-7-12-6-8-3-1-2-4-10(8)9;/h1-4,6-7H,5H2;1H
InChIKeyVEWQBAQYVPCFRT-UHFFFAOYSA-N
XLogP3.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.10
LogP ≤ 53.40
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-(chloromethyl)isoquinoline;hydrochloride?
The IUPAC name of 4-(chloromethyl)isoquinoline;hydrochloride (CID 12746379) is 4-(chloromethyl)isoquinoline;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)isoquinoline;hydrochloride?
The canonical SMILES for 4-(chloromethyl)isoquinoline;hydrochloride is Cl.ClCc1cncc2ccccc12.
What is the InChIKey of 4-(chloromethyl)isoquinoline;hydrochloride?
The InChIKey is VEWQBAQYVPCFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN.ClH/c11-5-9-7-12-6-8-3-1-2-4-10(8)9;/h1-4,6-7H,5H2;1H.
What are the key properties of 4-(chloromethyl)isoquinoline;hydrochloride?
4-(chloromethyl)isoquinoline;hydrochloride has a molecular weight of 214.10 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)isoquinoline;hydrochloride is sourced from PubChem (CID 12746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).