methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate

C9H8FNO2 — CID 137495309

IUPACmethyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccnc(F)c1
InChIInChI=1S/C9H8FNO2/c1-13-9(12)3-2-7-4-5-11-8(10)6-7/h2-6H,1H3/b3-2+
InChIKeyXBLVJUHCAWSXPQ-NSCUHMNNSA-N
MW181.17 g/mol
LogP1.41
Rot. Bonds2

About methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate

methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate (PubChem CID 137495309) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate
PubChem CID137495309
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Namemethyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccnc(F)c1
InChIInChI=1S/C9H8FNO2/c1-13-9(12)3-2-7-4-5-11-8(10)6-7/h2-6H,1H3/b3-2+
InChIKeyXBLVJUHCAWSXPQ-NSCUHMNNSA-N
XLogP1.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 169478658
methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate
CID 169479763
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
N-[3-(2-fluoro-4-pyridinyl)prop-2-enyl]acetamide
CID 169464909
methyl 3-(6-fluoro-4-methyl-3-pyridinyl)prop-2-enoate
CID 169478778
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169479536
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
3-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)pyridine-4-carboxylic acid
CID 169479279

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate (CID 137495309) is methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate is COC(=O)/C=C/c1ccnc(F)c1.
What is the InChIKey of methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate?
The InChIKey is XBLVJUHCAWSXPQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-13-9(12)3-2-7-4-5-11-8(10)6-7/h2-6H,1H3/b3-2+.
What are the key properties of methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate?
methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate has a molecular weight of 181.17 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate is sourced from PubChem (CID 137495309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).