methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate

C11H8FNO3 — CID 71650592

IUPACmethyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C2C=C(F)C=CC2=N1
InChIInChI=1S/C11H8FNO3/c1-16-11(15)9-5-10(14)7-4-6(12)2-3-8(7)13-9/h2-5,7H,1H3
InChIKeyYGBFAWWLKWNNAU-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.11
Rot. Bonds1

About methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate

methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate (PubChem CID 71650592) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate
PubChem CID71650592
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Namemethyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C2C=C(F)C=CC2=N1
InChIInChI=1S/C11H8FNO3/c1-16-11(15)9-5-10(14)7-4-6(12)2-3-8(7)13-9/h2-5,7H,1H3
InChIKeyYGBFAWWLKWNNAU-UHFFFAOYSA-N
XLogP1.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6,8-dichloro-4-oxo-4aH-quinoline-2-carboxylate
CID 71650588
dimethyl 4-oxo-6H-quinoline-2,6-dicarboxylate
CID 73307025
methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate
CID 178185868
methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
CID 134945864
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
methyl 3-methoxy-5-oxocyclopentene-1-carboxylate
CID 54438994
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78204917
methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate
CID 101129846
methyl 5-oxo-4H-pyrrolo[3,2-e]indole-2-carboxylate
CID 142651340
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
methyl (2S,3R)-3-hydroxy-2-methoxy-2,3-dihydrofuran-5-carboxylate
CID 14540627

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate?
The IUPAC name of methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate (CID 71650592) is methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate is COC(=O)C1=CC(=O)C2C=C(F)C=CC2=N1.
What is the InChIKey of methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate?
The InChIKey is YGBFAWWLKWNNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c1-16-11(15)9-5-10(14)7-4-6(12)2-3-8(7)13-9/h2-5,7H,1H3.
What are the key properties of methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate?
methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate has a molecular weight of 221.19 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate is sourced from PubChem (CID 71650592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).