methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate

C12H10FNO3 — CID 114517681

IUPACmethyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(F)cc(C)cc2c(=O)[nH]1
InChIInChI=1S/C12H10FNO3/c1-6-3-8-7(9(13)4-6)5-10(12(16)17-2)14-11(8)15/h3-5H,1-2H3,(H,14,15)
InChIKeyCWZMNFJJNNFWLH-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.76
Rot. Bonds1

About methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate

methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 114517681) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID114517681
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Namemethyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(F)cc(C)cc2c(=O)[nH]1
InChIInChI=1S/C12H10FNO3/c1-6-3-8-7(9(13)4-6)5-10(12(16)17-2)14-11(8)15/h3-5H,1-2H3,(H,14,15)
InChIKeyCWZMNFJJNNFWLH-UHFFFAOYSA-N
XLogP1.76
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 53429425
methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517664
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
methyl 4-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 176600119
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate
CID 169189296
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 4-ethyl-6-fluoro-1H-indole-2-carboxylate
CID 146155137
5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate
CID 160768064
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-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate (CID 114517681) is methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1cc2c(F)cc(C)cc2c(=O)[nH]1.
What is the InChIKey of methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is CWZMNFJJNNFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-6-3-8-7(9(13)4-6)5-10(12(16)17-2)14-11(8)15/h3-5H,1-2H3,(H,14,15).
What are the key properties of methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 235.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 114517681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).