propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate

C12H15NO3 — CID 54772045

IUPACpropyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C(O)c1ccncc1
InChIInChI=1S/C12H15NO3/c1-3-8-16-12(15)9(2)11(14)10-4-6-13-7-5-10/h4-7,11,14H,2-3,8H2,1H3
InChIKeyLBHRCVFNPUVWPZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.62
Rot. Bonds5

About propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate

propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate (PubChem CID 54772045) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate
PubChem CID54772045
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namepropyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C(O)c1ccncc1
InChIInChI=1S/C12H15NO3/c1-3-8-16-12(15)9(2)11(14)10-4-6-13-7-5-10/h4-7,11,14H,2-3,8H2,1H3
InChIKeyLBHRCVFNPUVWPZ-UHFFFAOYSA-N
XLogP1.62
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate?
The IUPAC name of propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate (CID 54772045) is propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate.
What is the SMILES notation for propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate?
The canonical SMILES for propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate is C=C(C(=O)OCCC)C(O)c1ccncc1.
What is the InChIKey of propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate?
The InChIKey is LBHRCVFNPUVWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-8-16-12(15)9(2)11(14)10-4-6-13-7-5-10/h4-7,11,14H,2-3,8H2,1H3.
What are the key properties of propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate?
propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate is sourced from PubChem (CID 54772045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).