6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid

C15H13NO5 — CID 169466433

IUPAC6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid
SMILESCC(=O)NCC=Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C15H13NO5/c1-9(17)16-6-2-3-10-4-5-13-11(7-10)8-12(14(18)19)15(20)21-13/h2-5,7-8H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyMYYCFQZYCNQHPP-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.64
Rot. Bonds4

About 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid

6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid (PubChem CID 169466433) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid
PubChem CID169466433
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid
SMILESCC(=O)NCC=Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C15H13NO5/c1-9(17)16-6-2-3-10-4-5-13-11(7-10)8-12(14(18)19)15(20)21-13/h2-5,7-8H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyMYYCFQZYCNQHPP-UHFFFAOYSA-N
XLogP1.64
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid (CID 169466433) is 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid is CC(=O)NCC=Cc1ccc2oc(=O)c(C(=O)O)cc2c1.
What is the InChIKey of 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid?
The InChIKey is MYYCFQZYCNQHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9(17)16-6-2-3-10-4-5-13-11(7-10)8-12(14(18)19)15(20)21-13/h2-5,7-8H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid?
6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 169466433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).