methyl 3-pyridin-4-ylbut-2-enoate

C10H11NO2 — CID 134690655

IUPACmethyl 3-pyridin-4-ylbut-2-enoate
SMILESCOC(=O)C=C(C)c1ccncc1
InChIInChI=1S/C10H11NO2/c1-8(7-10(12)13-2)9-3-5-11-6-4-9/h3-7H,1-2H3
InChIKeySSEZPUXYGJOUOC-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.66
Rot. Bonds2

About methyl 3-pyridin-4-ylbut-2-enoate

methyl 3-pyridin-4-ylbut-2-enoate (PubChem CID 134690655) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl 3-pyridin-4-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-pyridin-4-ylbut-2-enoate
PubChem CID134690655
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl 3-pyridin-4-ylbut-2-enoate
SMILESCOC(=O)C=C(C)c1ccncc1
InChIInChI=1S/C10H11NO2/c1-8(7-10(12)13-2)9-3-5-11-6-4-9/h3-7H,1-2H3
InChIKeySSEZPUXYGJOUOC-UHFFFAOYSA-N
XLogP1.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.66
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

methyl (E)-3-phenylbut-2-enoate
CID 5354835
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate
CID 11790323
1-(3-methoxyphenyl)-3-pyridin-4-ylbut-2-en-1-one
CID 86237720
methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate
CID 82543714
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
2-pyridin-4-ylprop-1-en-1-ol
CID 136628397
methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate
CID 110447306
methyl (E)-3-(4-morpholin-4-ylphenyl)but-2-enoate
CID 58155389
3-pyridin-4-ylbut-2-enal
CID 130702758
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyridin-4-ylbut-2-enoate?
The IUPAC name of methyl 3-pyridin-4-ylbut-2-enoate (CID 134690655) is methyl 3-pyridin-4-ylbut-2-enoate.
What is the SMILES notation for methyl 3-pyridin-4-ylbut-2-enoate?
The canonical SMILES for methyl 3-pyridin-4-ylbut-2-enoate is COC(=O)C=C(C)c1ccncc1.
What is the InChIKey of methyl 3-pyridin-4-ylbut-2-enoate?
The InChIKey is SSEZPUXYGJOUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8(7-10(12)13-2)9-3-5-11-6-4-9/h3-7H,1-2H3.
What are the key properties of methyl 3-pyridin-4-ylbut-2-enoate?
methyl 3-pyridin-4-ylbut-2-enoate has a molecular weight of 177.20 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyridin-4-ylbut-2-enoate is sourced from PubChem (CID 134690655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).