8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one

C14H17NO4 — CID 5362175

IUPAC8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one
SMILESCCN(CC)Cc1c(O)c(O)cc2ccc(=O)oc12
InChIInChI=1S/C14H17NO4/c1-3-15(4-2)8-10-13(18)11(16)7-9-5-6-12(17)19-14(9)10/h5-7,16,18H,3-4,8H2,1-2H3
InChIKeyHUWHLPJRADFLBO-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.05
Rot. Bonds4

About 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one

8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one (PubChem CID 5362175) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one.

Molecular Properties

Compound Name8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one
PubChem CID5362175
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one
SMILESCCN(CC)Cc1c(O)c(O)cc2ccc(=O)oc12
InChIInChI=1S/C14H17NO4/c1-3-15(4-2)8-10-13(18)11(16)7-9-5-6-12(17)19-14(9)10/h5-7,16,18H,3-4,8H2,1-2H3
InChIKeyHUWHLPJRADFLBO-UHFFFAOYSA-N
XLogP2.05
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one?
The IUPAC name of 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one (CID 5362175) is 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one.
What is the SMILES notation for 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one?
The canonical SMILES for 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one is CCN(CC)Cc1c(O)c(O)cc2ccc(=O)oc12.
What is the InChIKey of 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one?
The InChIKey is HUWHLPJRADFLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-15(4-2)8-10-13(18)11(16)7-9-5-6-12(17)19-14(9)10/h5-7,16,18H,3-4,8H2,1-2H3.
What are the key properties of 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one?
8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one has a molecular weight of 263.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one is sourced from PubChem (CID 5362175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).