8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one

C15H19NO6 — CID 5359551

IUPAC8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(CN(CCO)CCO)c(O)c(O)cc12
InChIInChI=1S/C15H19NO6/c1-9-6-13(20)22-15-10(9)7-12(19)14(21)11(15)8-16(2-4-17)3-5-18/h6-7,17-19,21H,2-5,8H2,1H3
InChIKeyVQSXXDXNONIOGW-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.30
Rot. Bonds6

About 8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one

8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one (PubChem CID 5359551) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one
PubChem CID5359551
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(CN(CCO)CCO)c(O)c(O)cc12
InChIInChI=1S/C15H19NO6/c1-9-6-13(20)22-15-10(9)7-12(19)14(21)11(15)8-16(2-4-17)3-5-18/h6-7,17-19,21H,2-5,8H2,1H3
InChIKeyVQSXXDXNONIOGW-UHFFFAOYSA-N
XLogP0.30
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one?
The IUPAC name of 8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one (CID 5359551) is 8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one.
What is the SMILES notation for 8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one?
The canonical SMILES for 8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one is Cc1cc(=O)oc2c(CN(CCO)CCO)c(O)c(O)cc12.
What is the InChIKey of 8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one?
The InChIKey is VQSXXDXNONIOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-9-6-13(20)22-15-10(9)7-12(19)14(21)11(15)8-16(2-4-17)3-5-18/h6-7,17-19,21H,2-5,8H2,1H3.
What are the key properties of 8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one?
8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one has a molecular weight of 309.32 g/mol, XLogP of 0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5359551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).