ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate

C12H13NO3 — CID 134511046

IUPACethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cncc(C(C)=O)c1
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)5-4-10-6-11(9(2)14)8-13-7-10/h4-8H,3H2,1-2H3/b5-4+
InChIKeyYHVIONINACTAJZ-SNAWJCMRSA-N
MW219.24 g/mol
LogP1.86
Rot. Bonds4

About ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate

ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate (PubChem CID 134511046) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
PubChem CID134511046
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cncc(C(C)=O)c1
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)5-4-10-6-11(9(2)14)8-13-7-10/h4-8H,3H2,1-2H3/b5-4+
InChIKeyYHVIONINACTAJZ-SNAWJCMRSA-N
XLogP1.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.86
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-acetyl-3-pyridinyl)prop-2-enoate
CID 169479062
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847
methyl 3-(5-carbamoyl-3-pyridinyl)prop-2-enoate
CID 169478967
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate
CID 54012170
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate
CID 169476080

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate (CID 134511046) is ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate is CCOC(=O)/C=C/c1cncc(C(C)=O)c1.
What is the InChIKey of ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate?
The InChIKey is YHVIONINACTAJZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-12(15)5-4-10-6-11(9(2)14)8-13-7-10/h4-8H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate?
ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 134511046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).