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

C11H13NO4 — CID 54768691

IUPAC2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCO)C(O)c1ccncc1
InChIInChI=1S/C11H13NO4/c1-8(11(15)16-7-6-13)10(14)9-2-4-12-5-3-9/h2-5,10,13-14H,1,6-7H2
InChIKeyQSLASZYVQXGWDC-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.21
Rot. Bonds5

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

2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate (PubChem CID 54768691) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate
PubChem CID54768691
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCO)C(O)c1ccncc1
InChIInChI=1S/C11H13NO4/c1-8(11(15)16-7-6-13)10(14)9-2-4-12-5-3-9/h2-5,10,13-14H,1,6-7H2
InChIKeyQSLASZYVQXGWDC-UHFFFAOYSA-N
XLogP0.21
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate?
The IUPAC name of 2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate (CID 54768691) is 2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate is C=C(C(=O)OCCO)C(O)c1ccncc1.
What is the InChIKey of 2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate?
The InChIKey is QSLASZYVQXGWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(11(15)16-7-6-13)10(14)9-2-4-12-5-3-9/h2-5,10,13-14H,1,6-7H2.
What are the key properties of 2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate?
2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate has a molecular weight of 223.23 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[hydroxy(pyridin-4-yl)methyl]prop-2-enoate is sourced from PubChem (CID 54768691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).