methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate

C11H11NO3 — CID 169479062

IUPACmethyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cncc(C(C)=O)c1
InChIInChI=1S/C11H11NO3/c1-8(13)10-5-9(6-12-7-10)3-4-11(14)15-2/h3-7H,1-2H3
InChIKeyIYTCEYFFHRLNQF-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.47
Rot. Bonds3

About methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate

methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate (PubChem CID 169479062) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate
PubChem CID169479062
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cncc(C(C)=O)c1
InChIInChI=1S/C11H11NO3/c1-8(13)10-5-9(6-12-7-10)3-4-11(14)15-2/h3-7H,1-2H3
InChIKeyIYTCEYFFHRLNQF-UHFFFAOYSA-N
XLogP1.47
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-carbamoyl-3-pyridinyl)prop-2-enoate
CID 169478967
ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 134511046
methyl (Z)-3-(5-methyl-3-pyridinyl)prop-2-enoate
CID 45102648
methyl (E)-3-pyrimidin-5-ylprop-2-enoate
CID 18470237
methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate
CID 169478735
methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate
CID 86756173
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
1-[5-(4-hydroxybut-1-enyl)-3-pyridinyl]ethanone
CID 170476646
methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate
CID 88910633
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
methyl 3-(5-amino-6-methoxy-3-pyridinyl)prop-2-enoate
CID 169478969

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate (CID 169479062) is methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate is COC(=O)C=Cc1cncc(C(C)=O)c1.
What is the InChIKey of methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate?
The InChIKey is IYTCEYFFHRLNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(13)10-5-9(6-12-7-10)3-4-11(14)15-2/h3-7H,1-2H3.
What are the key properties of methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate?
methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate has a molecular weight of 205.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 169479062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).