2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C15H11N3O4 — CID 155566070

IUPAC2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESC=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C15H11N3O4/c1-2-5-22-12-4-3-9(6-10(12)7-16)13-17-8-11(15(20)21)14(19)18-13/h2-4,6,8H,1,5H2,(H,20,21)(H,17,18,19)
InChIKeyBWOPXVFTRTWQET-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.57
Rot. Bonds5

About 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155566070) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155566070
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESC=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C15H11N3O4/c1-2-5-22-12-4-3-9(6-10(12)7-16)13-17-8-11(15(20)21)14(19)18-13/h2-4,6,8H,1,5H2,(H,20,21)(H,17,18,19)
InChIKeyBWOPXVFTRTWQET-UHFFFAOYSA-N
XLogP1.57
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155566070) is 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is C=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is BWOPXVFTRTWQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-2-5-22-12-4-3-9(6-10(12)7-16)13-17-8-11(15(20)21)14(19)18-13/h2-4,6,8H,1,5H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-prop-2-enoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155566070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).