7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one

C14H17NO4 — CID 112580823

IUPAC7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
SMILESCC(CO)N(C)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H17NO4/c1-9(8-16)15(2)7-10-5-14(18)19-13-6-11(17)3-4-12(10)13/h3-6,9,16-17H,7-8H2,1-2H3
InChIKeyVMJPNTIANYURKC-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.31
Rot. Bonds4

About 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one

7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one (PubChem CID 112580823) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
PubChem CID112580823
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
SMILESCC(CO)N(C)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H17NO4/c1-9(8-16)15(2)7-10-5-14(18)19-13-6-11(17)3-4-12(10)13/h3-6,9,16-17H,7-8H2,1-2H3
InChIKeyVMJPNTIANYURKC-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 115319311
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
7-hydroxy-4-octylchromen-2-one
CID 139771377
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one (CID 112580823) is 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one is CC(CO)N(C)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one?
The InChIKey is VMJPNTIANYURKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(8-16)15(2)7-10-5-14(18)19-13-6-11(17)3-4-12(10)13/h3-6,9,16-17H,7-8H2,1-2H3.
What are the key properties of 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one?
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one has a molecular weight of 263.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one is sourced from PubChem (CID 112580823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).