prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate

C12H13NO3 — CID 88747372

IUPACprop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate
SMILESC=CCOC(=O)C(C=O)Cc1cccnc1
InChIInChI=1S/C12H13NO3/c1-2-6-16-12(15)11(9-14)7-10-4-3-5-13-8-10/h2-5,8-9,11H,1,6-7H2
InChIKeyWXCJORKDHLFOQC-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.17
Rot. Bonds6

About prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate

prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate (PubChem CID 88747372) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate
PubChem CID88747372
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameprop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate
SMILESC=CCOC(=O)C(C=O)Cc1cccnc1
InChIInChI=1S/C12H13NO3/c1-2-6-16-12(15)11(9-14)7-10-4-3-5-13-8-10/h2-5,8-9,11H,1,6-7H2
InChIKeyWXCJORKDHLFOQC-UHFFFAOYSA-N
XLogP1.17
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 7408759
(1-oxo-3-pyridin-3-ylpropan-2-yl) carbamate
CID 175424495
(1-amino-2-pyridin-3-ylethyl) formate
CID 174641191
N-(1-oxo-3-pyridin-3-ylpropan-2-yl)acetamide
CID 21464846
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189
3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
CID 86775823
3-hydroxy-2-phenyl-4-pyridin-3-ylbutanal
CID 163639078
2-methoxyethyl (2R)-2-amino-3-pyridin-3-ylpropanoate
CID 142428515
1-amino-3-pyridin-3-ylpropan-2-ol
CID 56924494

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate?
The IUPAC name of prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate (CID 88747372) is prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate.
What is the SMILES notation for prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate?
The canonical SMILES for prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate is C=CCOC(=O)C(C=O)Cc1cccnc1.
What is the InChIKey of prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate?
The InChIKey is WXCJORKDHLFOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-6-16-12(15)11(9-14)7-10-4-3-5-13-8-10/h2-5,8-9,11H,1,6-7H2.
What are the key properties of prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate?
prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate has a molecular weight of 219.24 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-formyl-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 88747372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).