(E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid

C11H8N2O3 — CID 118292497

IUPAC(E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(=O)n2ccccc2n1
InChIInChI=1S/C11H8N2O3/c14-10-7-8(4-5-11(15)16)12-9-3-1-2-6-13(9)10/h1-7H,(H,15,16)/b5-4+
InChIKeyHJKYAOHZMRXXNE-SNAWJCMRSA-N
MW216.20 g/mol
LogP0.79
Rot. Bonds2

About (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid

(E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid (PubChem CID 118292497) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid
PubChem CID118292497
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name(E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(=O)n2ccccc2n1
InChIInChI=1S/C11H8N2O3/c14-10-7-8(4-5-11(15)16)12-9-3-1-2-6-13(9)10/h1-7H,(H,15,16)/b5-4+
InChIKeyHJKYAOHZMRXXNE-SNAWJCMRSA-N
XLogP0.79
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.79
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 (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid (CID 118292497) is (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1cc(=O)n2ccccc2n1.
What is the InChIKey of (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid?
The InChIKey is HJKYAOHZMRXXNE-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-10-7-8(4-5-11(15)16)12-9-3-1-2-6-13(9)10/h1-7H,(H,15,16)/b5-4+.
What are the key properties of (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid?
(E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid has a molecular weight of 216.20 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 118292497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).