1-(2-chloroethyl)isoquinoline

C11H10ClN — CID 67627404

IUPAC1-(2-chloroethyl)isoquinoline
SMILESClCCc1nccc2ccccc12
InChIInChI=1S/C11H10ClN/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-4,6,8H,5,7H2
InChIKeyMYVSATVIQNWQGV-UHFFFAOYSA-N
MW191.66 g/mol
LogP3.02
Rot. Bonds2

About 1-(2-chloroethyl)isoquinoline

1-(2-chloroethyl)isoquinoline (PubChem CID 67627404) has the molecular formula C11H10ClN and a molecular weight of 191.66 g/mol. Its IUPAC name is 1-(2-chloroethyl)isoquinoline.

Molecular Properties

Compound Name1-(2-chloroethyl)isoquinoline
PubChem CID67627404
Molecular FormulaC11H10ClN
Molecular Weight191.66 g/mol
Exact Mass191.05
IUPAC Name1-(2-chloroethyl)isoquinoline
SMILESClCCc1nccc2ccccc12
InChIInChI=1S/C11H10ClN/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-4,6,8H,5,7H2
InChIKeyMYVSATVIQNWQGV-UHFFFAOYSA-N
XLogP3.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 53.02
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 1-(2-chloroethyl)isoquinoline?
The IUPAC name of 1-(2-chloroethyl)isoquinoline (CID 67627404) is 1-(2-chloroethyl)isoquinoline.
What is the SMILES notation for 1-(2-chloroethyl)isoquinoline?
The canonical SMILES for 1-(2-chloroethyl)isoquinoline is ClCCc1nccc2ccccc12.
What is the InChIKey of 1-(2-chloroethyl)isoquinoline?
The InChIKey is MYVSATVIQNWQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-4,6,8H,5,7H2.
What are the key properties of 1-(2-chloroethyl)isoquinoline?
1-(2-chloroethyl)isoquinoline has a molecular weight of 191.66 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)isoquinoline is sourced from PubChem (CID 67627404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).