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

C14H18ClNO4 — CID 127256407

IUPAC8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride
SMILESCCN(CC)Cc1c(O)c(O)cc2ccc(=O)oc12.Cl
InChIInChI=1S/C14H17NO4.ClH/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;1H
InChIKeyDXLWTPHMNSEGGI-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.47
Rot. Bonds4

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

8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride (PubChem CID 127256407) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride.

Molecular Properties

Compound Name8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride
PubChem CID127256407
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride
SMILESCCN(CC)Cc1c(O)c(O)cc2ccc(=O)oc12.Cl
InChIInChI=1S/C14H17NO4.ClH/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;1H
InChIKeyDXLWTPHMNSEGGI-UHFFFAOYSA-N
XLogP2.47
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.47
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;hydrochloride?
The IUPAC name of 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride (CID 127256407) is 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride.
What is the SMILES notation for 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride?
The canonical SMILES for 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride is CCN(CC)Cc1c(O)c(O)cc2ccc(=O)oc12.Cl.
What is the InChIKey of 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride?
The InChIKey is DXLWTPHMNSEGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4.ClH/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;1H.
What are the key properties of 8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride?
8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one;hydrochloride has a molecular weight of 299.75 g/mol, XLogP of 2.47, 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;hydrochloride is sourced from PubChem (CID 127256407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).