methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate

C11H7ClFNO3 — CID 114517685

IUPACmethyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(F)ccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C11H7ClFNO3/c1-17-11(16)8-4-5-7(13)3-2-6(12)9(5)10(15)14-8/h2-4H,1H3,(H,14,15)
InChIKeySOOBIFABKASVSW-UHFFFAOYSA-N
MW255.63 g/mol
LogP2.11
Rot. Bonds1

About methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate

methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 114517685) has the molecular formula C11H7ClFNO3 and a molecular weight of 255.63 g/mol. Its IUPAC name is methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID114517685
Molecular FormulaC11H7ClFNO3
Molecular Weight255.63 g/mol
Exact Mass255.01
IUPAC Namemethyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(F)ccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C11H7ClFNO3/c1-17-11(16)8-4-5-7(13)3-2-6(12)9(5)10(15)14-8/h2-4H,1H3,(H,14,15)
InChIKeySOOBIFABKASVSW-UHFFFAOYSA-N
XLogP2.11
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-chloro-8-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 63376397
methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 53429425
methyl 4-chloro-5-fluoro-1H-indole-2-carboxylate
CID 130408699
methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517681
methyl 5-(2,4-dichlorophenyl)-6-oxo-1H-pyridine-2-carboxylate
CID 133092788
5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517714
methyl 5-fluoro-4-hydroxy-1H-indole-2-carboxylate
CID 131390068
8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517698
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
methyl 6-chloro-7-fluoro-4-formyl-1H-indole-2-carboxylate
CID 176811321
methyl 4-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 176600119
methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate
CID 133091429

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate (CID 114517685) is methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1cc2c(F)ccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is SOOBIFABKASVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO3/c1-17-11(16)8-4-5-7(13)3-2-6(12)9(5)10(15)14-8/h2-4H,1H3,(H,14,15).
What are the key properties of methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 255.63 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 114517685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).