2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid

C13H13NO5 — CID 5466064

IUPAC2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid
SMILESCC(NCc1c(O)ccc2ccc(=O)oc12)C(=O)O
InChIInChI=1S/C13H13NO5/c1-7(13(17)18)14-6-9-10(15)4-2-8-3-5-11(16)19-12(8)9/h2-5,7,14-15H,6H2,1H3,(H,17,18)
InChIKeyMUJGCPFWXPVGGO-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.06
Rot. Bonds4

About 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid

2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid (PubChem CID 5466064) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid
PubChem CID5466064
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid
SMILESCC(NCc1c(O)ccc2ccc(=O)oc12)C(=O)O
InChIInChI=1S/C13H13NO5/c1-7(13(17)18)14-6-9-10(15)4-2-8-3-5-11(16)19-12(8)9/h2-5,7,14-15H,6H2,1H3,(H,17,18)
InChIKeyMUJGCPFWXPVGGO-UHFFFAOYSA-N
XLogP1.06
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid (CID 5466064) is 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid is CC(NCc1c(O)ccc2ccc(=O)oc12)C(=O)O.
What is the InChIKey of 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid?
The InChIKey is MUJGCPFWXPVGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7(13(17)18)14-6-9-10(15)4-2-8-3-5-11(16)19-12(8)9/h2-5,7,14-15H,6H2,1H3,(H,17,18).
What are the key properties of 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid?
2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid is sourced from PubChem (CID 5466064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).