3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid

C13H11NO6 — CID 135472769

IUPAC3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid
SMILESO=C(O)C(CO)/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C13H11NO6/c15-6-9(12(17)18)14-5-8-11(16)7-3-1-2-4-10(7)20-13(8)19/h1-5,9,15-16H,6H2,(H,17,18)/b14-5+
InChIKeyWLWQBUYJNUAZQW-LHHJGKSTSA-N
MW277.23 g/mol
LogP0.36
Rot. Bonds4

About 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid

3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid (PubChem CID 135472769) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid
PubChem CID135472769
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid
SMILESO=C(O)C(CO)/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C13H11NO6/c15-6-9(12(17)18)14-5-8-11(16)7-3-1-2-4-10(7)20-13(8)19/h1-5,9,15-16H,6H2,(H,17,18)/b14-5+
InChIKeyWLWQBUYJNUAZQW-LHHJGKSTSA-N
XLogP0.36
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid (CID 135472769) is 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid is O=C(O)C(CO)/N=C/c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid?
The InChIKey is WLWQBUYJNUAZQW-LHHJGKSTSA-N. The full InChI is InChI=1S/C13H11NO6/c15-6-9(12(17)18)14-5-8-11(16)7-3-1-2-4-10(7)20-13(8)19/h1-5,9,15-16H,6H2,(H,17,18)/b14-5+.
What are the key properties of 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid?
3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid has a molecular weight of 277.23 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]propanoic acid is sourced from PubChem (CID 135472769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).