2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate

C12H9BrClNO2 — CID 174583198

IUPAC2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate
SMILESO=COCCc1cnc2c(Cl)cccc2c1Br
InChIInChI=1S/C12H9BrClNO2/c13-11-8(4-5-17-7-16)6-15-12-9(11)2-1-3-10(12)14/h1-3,6-7H,4-5H2
InChIKeyIJJCQCCUOUSNDH-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.37
Rot. Bonds4

About 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate

2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate (PubChem CID 174583198) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate.

Molecular Properties

Compound Name2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate
PubChem CID174583198
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Name2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate
SMILESO=COCCc1cnc2c(Cl)cccc2c1Br
InChIInChI=1S/C12H9BrClNO2/c13-11-8(4-5-17-7-16)6-15-12-9(11)2-1-3-10(12)14/h1-3,6-7H,4-5H2
InChIKeyIJJCQCCUOUSNDH-UHFFFAOYSA-N
XLogP3.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate?
The IUPAC name of 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate (CID 174583198) is 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate.
What is the SMILES notation for 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate?
The canonical SMILES for 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate is O=COCCc1cnc2c(Cl)cccc2c1Br.
What is the InChIKey of 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate?
The InChIKey is IJJCQCCUOUSNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c13-11-8(4-5-17-7-16)6-15-12-9(11)2-1-3-10(12)14/h1-3,6-7H,4-5H2.
What are the key properties of 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate?
2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate has a molecular weight of 314.57 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate is sourced from PubChem (CID 174583198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).