methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate

C11H7ClFNO3 — CID 114517686

IUPACmethyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(F)c(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C11H7ClFNO3/c1-17-11(16)9-3-5-2-8(13)7(12)4-6(5)10(15)14-9/h2-4H,1H3,(H,14,15)
InChIKeyNNIJQRRCLUCDRY-UHFFFAOYSA-N
MW255.63 g/mol
LogP2.11
Rot. Bonds1

About methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate

methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 114517686) has the molecular formula C11H7ClFNO3 and a molecular weight of 255.63 g/mol. Its IUPAC name is methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID114517686
Molecular FormulaC11H7ClFNO3
Molecular Weight255.63 g/mol
Exact Mass255.01
IUPAC Namemethyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(F)c(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C11H7ClFNO3/c1-17-11(16)9-3-5-2-8(13)7(12)4-6(5)10(15)14-9/h2-4H,1H3,(H,14,15)
InChIKeyNNIJQRRCLUCDRY-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 1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 641183
4-chloro-N-[2-oxo-6-(trifluoromethyl)pyran-3-yl]benzamide
CID 12187887
Methyl 4-methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 13230063
Methyl 6,8-dichloro-1,2-dihydro-1-oxoisoquinoline-3-carboxylate
CID 71283467
Methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpropanoate
CID 30875671
Ethyl 6-chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 22175643
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxo-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 69156617
2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxo-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 69156801
2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxo-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 69157343
Methyl 8-fluoro-1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 90387081
8-Chloro-3-(trifluoromethoxy)-1,5-dihydrobenzo[c][1]benzazepin-6-one
CID 139467938
7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide
CID 173158270

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate (CID 114517686) is methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1cc2cc(F)c(Cl)cc2c(=O)[nH]1.
What is the InChIKey of methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is NNIJQRRCLUCDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO3/c1-17-11(16)9-3-5-2-8(13)7(12)4-6(5)10(15)14-9/h2-4H,1H3,(H,14,15).
What are the key properties of methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 7-chloro-6-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 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 114517686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).