prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate

C11H12N2O4 — CID 67149103

IUPACprop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate
SMILESC=CCOC(=O)c1nc2n(c(=O)c1O)CCC2
InChIInChI=1S/C11H12N2O4/c1-2-6-17-11(16)8-9(14)10(15)13-5-3-4-7(13)12-8/h2,14H,1,3-6H2
InChIKeyOIYOMEZGQOYOEQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.24
Rot. Bonds3

About prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate

prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate (PubChem CID 67149103) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate
PubChem CID67149103
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nameprop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate
SMILESC=CCOC(=O)c1nc2n(c(=O)c1O)CCC2
InChIInChI=1S/C11H12N2O4/c1-2-6-17-11(16)8-9(14)10(15)13-5-3-4-7(13)12-8/h2,14H,1,3-6H2
InChIKeyOIYOMEZGQOYOEQ-UHFFFAOYSA-N
XLogP0.24
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate (CID 67149103) is prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate is C=CCOC(=O)c1nc2n(c(=O)c1O)CCC2.
What is the InChIKey of prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is OIYOMEZGQOYOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-6-17-11(16)8-9(14)10(15)13-5-3-4-7(13)12-8/h2,14H,1,3-6H2.
What are the key properties of prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate?
prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 67149103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).