methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate

C8H6FNO3 — CID 146160461

IUPACmethyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccncc1F
InChIInChI=1S/C8H6FNO3/c1-13-8(12)7(11)5-2-3-10-4-6(5)9/h2-4H,1H3
InChIKeySEKJTFVPCKRPEK-UHFFFAOYSA-N
MW183.14 g/mol
LogP0.58
Rot. Bonds2

About methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate

methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate (PubChem CID 146160461) has the molecular formula C8H6FNO3 and a molecular weight of 183.14 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate
PubChem CID146160461
Molecular FormulaC8H6FNO3
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Namemethyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccncc1F
InChIInChI=1S/C8H6FNO3/c1-13-8(12)7(11)5-2-3-10-4-6(5)9/h2-4H,1H3
InChIKeySEKJTFVPCKRPEK-UHFFFAOYSA-N
XLogP0.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-fluoropyridine-3-carboxylate
CID 46311150
3-fluoro-N,N-dimethylpyridine-4-carboxamide
CID 64950687
(3-fluoro-4-pyridinyl)-(1-methylcyclopropyl)methanone
CID 104737938
3-fluoro-N-(2-methoxypyrimidin-5-yl)pyridine-4-carboxamide
CID 122301656
1-(3-fluoro-4-pyridinyl)-4-methoxybutan-1-one
CID 104737858
1-(3-fluoro-4-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one
CID 116709711
methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate
CID 176957322
2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one
CID 116747310
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-fluoropyridine-4-carboxylate
CID 105076040
N-(5-bromo-2-methoxyphenyl)-3-fluoropyridine-4-carboxamide
CID 64949895
methyl 2-chloro-3-[(3-fluoropyridine-4-carbonyl)amino]propanoate
CID 103492743
methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate
CID 116919136

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate?
The IUPAC name of methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate (CID 146160461) is methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate is COC(=O)C(=O)c1ccncc1F.
What is the InChIKey of methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate?
The InChIKey is SEKJTFVPCKRPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO3/c1-13-8(12)7(11)5-2-3-10-4-6(5)9/h2-4H,1H3.
What are the key properties of methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate?
methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate has a molecular weight of 183.14 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate is sourced from PubChem (CID 146160461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).