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

C14H17NO3 — CID 146674933

IUPAC3-(diethylamino)-4-(hydroxymethyl)chromen-2-one
SMILESCCN(CC)c1c(CO)c2ccccc2oc1=O
InChIInChI=1S/C14H17NO3/c1-3-15(4-2)13-11(9-16)10-7-5-6-8-12(10)18-14(13)17/h5-8,16H,3-4,9H2,1-2H3
InChIKeyANPGTGPGWOVGTB-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.13
Rot. Bonds4

About 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one

3-(diethylamino)-4-(hydroxymethyl)chromen-2-one (PubChem CID 146674933) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one.

Molecular Properties

Compound Name3-(diethylamino)-4-(hydroxymethyl)chromen-2-one
PubChem CID146674933
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(diethylamino)-4-(hydroxymethyl)chromen-2-one
SMILESCCN(CC)c1c(CO)c2ccccc2oc1=O
InChIInChI=1S/C14H17NO3/c1-3-15(4-2)13-11(9-16)10-7-5-6-8-12(10)18-14(13)17/h5-8,16H,3-4,9H2,1-2H3
InChIKeyANPGTGPGWOVGTB-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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Related Compounds

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CID 134145628
3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one
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4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 54079008
dibenzofuran;ethanol
CID 174821059
9-N,9-N,10-N,10-N-tetraethylanthracene-9,10-diamine
CID 14265487
4-(dimethylamino)-3-methylchromen-2-one
CID 87273287
4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde
CID 11288201
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CID 90876458

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one?
The IUPAC name of 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one (CID 146674933) is 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one.
What is the SMILES notation for 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one?
The canonical SMILES for 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one is CCN(CC)c1c(CO)c2ccccc2oc1=O.
What is the InChIKey of 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one?
The InChIKey is ANPGTGPGWOVGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-15(4-2)13-11(9-16)10-7-5-6-8-12(10)18-14(13)17/h5-8,16H,3-4,9H2,1-2H3.
What are the key properties of 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one?
3-(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 3-(diethylamino)-4-(hydroxymethyl)chromen-2-one is sourced from PubChem (CID 146674933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).