7-(diethylamino)-4-(hydroxymethyl)chromen-2-one

C14H17NO3 — CID 14532761

IUPAC7-(diethylamino)-4-(hydroxymethyl)chromen-2-one
SMILESCCN(CC)c1ccc2c(CO)cc(=O)oc2c1
InChIInChI=1S/C14H17NO3/c1-3-15(4-2)11-5-6-12-10(9-16)7-14(17)18-13(12)8-11/h5-8,16H,3-4,9H2,1-2H3
InChIKeyNMZSXNOCNJMJQT-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.13
Rot. Bonds4

About 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one

7-(diethylamino)-4-(hydroxymethyl)chromen-2-one (PubChem CID 14532761) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-4-(hydroxymethyl)chromen-2-one
PubChem CID14532761
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name7-(diethylamino)-4-(hydroxymethyl)chromen-2-one
SMILESCCN(CC)c1ccc2c(CO)cc(=O)oc2c1
InChIInChI=1S/C14H17NO3/c1-3-15(4-2)11-5-6-12-10(9-16)7-14(17)18-13(12)8-11/h5-8,16H,3-4,9H2,1-2H3
InChIKeyNMZSXNOCNJMJQT-UHFFFAOYSA-N
XLogP2.13
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one (CID 14532761) is 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one is CCN(CC)c1ccc2c(CO)cc(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one?
The InChIKey is NMZSXNOCNJMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-15(4-2)11-5-6-12-10(9-16)7-14(17)18-13(12)8-11/h5-8,16H,3-4,9H2,1-2H3.
What are the key properties of 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one?
7-(diethylamino)-4-(hydroxymethyl)chromen-2-one has a molecular weight of 247.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-4-(hydroxymethyl)chromen-2-one is sourced from PubChem (CID 14532761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).