methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate

C11H7F2NO3 — CID 53429425

IUPACmethyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(F)c(F)ccc2c(=O)[nH]1
InChIInChI=1S/C11H7F2NO3/c1-17-11(16)8-4-6-5(10(15)14-8)2-3-7(12)9(6)13/h2-4H,1H3,(H,14,15)
InChIKeyWQRTZLQWPXXNHB-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.59
Rot. Bonds1

About methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate

methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 53429425) has the molecular formula C11H7F2NO3 and a molecular weight of 239.18 g/mol. Its IUPAC name is methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID53429425
Molecular FormulaC11H7F2NO3
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Namemethyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(F)c(F)ccc2c(=O)[nH]1
InChIInChI=1S/C11H7F2NO3/c1-17-11(16)8-4-6-5(10(15)14-8)2-3-7(12)9(6)13/h2-4H,1H3,(H,14,15)
InChIKeyWQRTZLQWPXXNHB-UHFFFAOYSA-N
XLogP1.59
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517681
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
methyl 5-fluoro-4-hydroxy-1H-indole-2-carboxylate
CID 131390068
methyl 4-chloro-5-fluoro-1H-indole-2-carboxylate
CID 130408699
methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate
CID 133091429
methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517664
methyl 4-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 176600119
methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate
CID 169189296
methyl 5-chloro-8-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 63376397
methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 172639789
methyl 7-fluoro-3,4-dihydropyrrolo[2,3-b]indole-2-carboxylate
CID 141490537

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate (CID 53429425) is methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1cc2c(F)c(F)ccc2c(=O)[nH]1.
What is the InChIKey of methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is WQRTZLQWPXXNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3/c1-17-11(16)8-4-6-5(10(15)14-8)2-3-7(12)9(6)13/h2-4H,1H3,(H,14,15).
What are the key properties of methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 239.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 53429425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).