3-acetyl-7-(diethylamino)chromen-2-one

C15H17NO3 — CID 688763

IUPAC3-acetyl-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1
InChIInChI=1S/C15H17NO3/c1-4-16(5-2)12-7-6-11-8-13(10(3)17)15(18)19-14(11)9-12/h6-9H,4-5H2,1-3H3
InChIKeyJQYDECSZBZCKFQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.84
Rot. Bonds4

About 3-acetyl-7-(diethylamino)chromen-2-one

3-acetyl-7-(diethylamino)chromen-2-one (PubChem CID 688763) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-acetyl-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-(diethylamino)chromen-2-one
PubChem CID688763
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-acetyl-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1
InChIInChI=1S/C15H17NO3/c1-4-16(5-2)12-7-6-11-8-13(10(3)17)15(18)19-14(11)9-12/h6-9H,4-5H2,1-3H3
InChIKeyJQYDECSZBZCKFQ-UHFFFAOYSA-N
XLogP2.84
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
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 3-acetyl-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-acetyl-7-(diethylamino)chromen-2-one (CID 688763) is 3-acetyl-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-acetyl-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-acetyl-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1.
What is the InChIKey of 3-acetyl-7-(diethylamino)chromen-2-one?
The InChIKey is JQYDECSZBZCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-16(5-2)12-7-6-11-8-13(10(3)17)15(18)19-14(11)9-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-acetyl-7-(diethylamino)chromen-2-one?
3-acetyl-7-(diethylamino)chromen-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 688763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).