methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate

C8H8FNO2 — CID 170172085

IUPACmethyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate
SMILESCOC(=O)/C=C1\C=CN=CC1F
InChIInChI=1S/C8H8FNO2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h2-5,7H,1H3/b6-4+
InChIKeyHLBMWFKRUGNNHW-GQCTYLIASA-N
MW169.15 g/mol
LogP1.02
Rot. Bonds1

About methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate

methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate (PubChem CID 170172085) has the molecular formula C8H8FNO2 and a molecular weight of 169.15 g/mol. Its IUPAC name is methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate
PubChem CID170172085
Molecular FormulaC8H8FNO2
Molecular Weight169.15 g/mol
Exact Mass169.05
IUPAC Namemethyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate
SMILESCOC(=O)/C=C1\C=CN=CC1F
InChIInChI=1S/C8H8FNO2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h2-5,7H,1H3/b6-4+
InChIKeyHLBMWFKRUGNNHW-GQCTYLIASA-N
XLogP1.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3H-azepine-5-carboxylate
CID 53707828
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CID 123513977
Ethyl 7-(3,4-dihydropyridin-5-yl)hepta-2,4-dienoate
CID 123994577
methyl 4-methylidene-3H-pyridine-6-carboxylate
CID 130377949
methyl (E)-3-(3,4-dihydropyridin-5-yl)but-2-enoate
CID 144022452
ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate
CID 147112261
[(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate
CID 153428064
methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride
CID 170172084
methyl (1Z)-3-benzazocine-6-carboxylate
CID 173033530
methyl (2E,6E,8E)-5-methyl-4,5-dihydroazecine-9-carboxylate
CID 145637444

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate (CID 170172085) is methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate is COC(=O)/C=C1\C=CN=CC1F.
What is the InChIKey of methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate?
The InChIKey is HLBMWFKRUGNNHW-GQCTYLIASA-N. The full InChI is InChI=1S/C8H8FNO2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h2-5,7H,1H3/b6-4+.
What are the key properties of methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate?
methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate has a molecular weight of 169.15 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate is sourced from PubChem (CID 170172085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).