ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate

C13H11BrClNO3 — CID 139213813

IUPACethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Br)nc2cc(OC)ccc2c1Cl
InChIInChI=1S/C13H11BrClNO3/c1-3-19-13(17)10-11(15)8-5-4-7(18-2)6-9(8)16-12(10)14/h4-6H,3H2,1-2H3
InChIKeyLYFNRMKLZCRSRQ-UHFFFAOYSA-N
MW344.59 g/mol
LogP3.84
Rot. Bonds3

About ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate

ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate (PubChem CID 139213813) has the molecular formula C13H11BrClNO3 and a molecular weight of 344.59 g/mol. Its IUPAC name is ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate
PubChem CID139213813
Molecular FormulaC13H11BrClNO3
Molecular Weight344.59 g/mol
Exact Mass342.96
IUPAC Nameethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Br)nc2cc(OC)ccc2c1Cl
InChIInChI=1S/C13H11BrClNO3/c1-3-19-13(17)10-11(15)8-5-4-7(18-2)6-9(8)16-12(10)14/h4-6H,3H2,1-2H3
InChIKeyLYFNRMKLZCRSRQ-UHFFFAOYSA-N
XLogP3.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-4-chloro-7-methoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate (CID 139213813) is ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate is CCOC(=O)c1c(Br)nc2cc(OC)ccc2c1Cl.
What is the InChIKey of ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate?
The InChIKey is LYFNRMKLZCRSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3/c1-3-19-13(17)10-11(15)8-5-4-7(18-2)6-9(8)16-12(10)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate?
ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate has a molecular weight of 344.59 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 139213813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).