methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate

C13H10BrF2NO3 — CID 102942154

IUPACmethyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate
SMILESCCOc1cc(C(=O)OC)nc2c(F)cc(F)c(Br)c12
InChIInChI=1S/C13H10BrF2NO3/c1-3-20-9-5-8(13(18)19-2)17-12-7(16)4-6(15)11(14)10(9)12/h4-5H,3H2,1-2H3
InChIKeyYSCRMVAWJHGFTQ-UHFFFAOYSA-N
MW346.13 g/mol
LogP3.46
Rot. Bonds3

About methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate

methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate (PubChem CID 102942154) has the molecular formula C13H10BrF2NO3 and a molecular weight of 346.13 g/mol. Its IUPAC name is methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate
PubChem CID102942154
Molecular FormulaC13H10BrF2NO3
Molecular Weight346.13 g/mol
Exact Mass344.98
IUPAC Namemethyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate
SMILESCCOc1cc(C(=O)OC)nc2c(F)cc(F)c(Br)c12
InChIInChI=1S/C13H10BrF2NO3/c1-3-20-9-5-8(13(18)19-2)17-12-7(16)4-6(15)11(14)10(9)12/h4-5H,3H2,1-2H3
InChIKeyYSCRMVAWJHGFTQ-UHFFFAOYSA-N
XLogP3.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-ethoxy-5,7,8-trifluoroquinoline-2-carboxylate
CID 102942041
methyl 5-chloro-4-ethoxy-8-fluoroquinoline-2-carboxylate
CID 102941888
methyl 6,8-dibromo-4-ethoxy-5-methoxyquinoline-2-carboxylate
CID 103416918
methyl 8-bromo-4-ethoxy-5-methoxyquinoline-2-carboxylate
CID 102942093
methyl 4-ethoxy-6,7-difluoroquinoline-2-carboxylate
CID 102941956
methyl 5-bromo-8-fluoro-4-propan-2-yloxyquinoline-2-carboxylate
CID 102942028
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
methyl 4-chloro-8-ethoxyquinoline-2-carboxylate
CID 63376560
ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate
CID 102854004
methyl 4-ethoxy-6-methylquinoline-2-carboxylate
CID 102941885
methyl 4-bromo-6-fluoropyridine-2-carboxylate
CID 122715501
methyl 8-fluoro-4-propan-2-yloxyquinoline-2-carboxylate
CID 102941932

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate (CID 102942154) is methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate is CCOc1cc(C(=O)OC)nc2c(F)cc(F)c(Br)c12.
What is the InChIKey of methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate?
The InChIKey is YSCRMVAWJHGFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO3/c1-3-20-9-5-8(13(18)19-2)17-12-7(16)4-6(15)11(14)10(9)12/h4-5H,3H2,1-2H3.
What are the key properties of methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate?
methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate has a molecular weight of 346.13 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-ethoxy-6,8-difluoroquinoline-2-carboxylate is sourced from PubChem (CID 102942154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).