ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate

C13H11ClFNO2 — CID 57481545

IUPACethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate
SMILESCCOC(=O)Cc1nc(Cl)cc2ccc(F)cc12
InChIInChI=1S/C13H11ClFNO2/c1-2-18-13(17)7-11-10-6-9(15)4-3-8(10)5-12(14)16-11/h3-6H,2,7H2,1H3
InChIKeyKFGNHRLBQDEBRC-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.13
Rot. Bonds3

About ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate

ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate (PubChem CID 57481545) has the molecular formula C13H11ClFNO2 and a molecular weight of 267.69 g/mol. Its IUPAC name is ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate
PubChem CID57481545
Molecular FormulaC13H11ClFNO2
Molecular Weight267.69 g/mol
Exact Mass267.05
IUPAC Nameethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate
SMILESCCOC(=O)Cc1nc(Cl)cc2ccc(F)cc12
InChIInChI=1S/C13H11ClFNO2/c1-2-18-13(17)7-11-10-6-9(15)4-3-8(10)5-12(14)16-11/h3-6H,2,7H2,1H3
InChIKeyKFGNHRLBQDEBRC-UHFFFAOYSA-N
XLogP3.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate (CID 57481545) is ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate is CCOC(=O)Cc1nc(Cl)cc2ccc(F)cc12.
What is the InChIKey of ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate?
The InChIKey is KFGNHRLBQDEBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2/c1-2-18-13(17)7-11-10-6-9(15)4-3-8(10)5-12(14)16-11/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate?
ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate has a molecular weight of 267.69 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-7-fluoroisoquinolin-1-yl)acetate is sourced from PubChem (CID 57481545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).