methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate

C14H13NO5 — CID 15955829

IUPACmethyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate
SMILESCOC(=O)C(C)NC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C14H13NO5/c1-7(14(19)20-2)15-10-11(16)8-5-3-4-6-9(8)12(17)13(10)18/h3-7,15-16H,1-2H3
InChIKeyJTRJUAKGQGMAKO-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.83
Rot. Bonds3

About methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate

methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate (PubChem CID 15955829) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate
PubChem CID15955829
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate
SMILESCOC(=O)C(C)NC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C14H13NO5/c1-7(14(19)20-2)15-10-11(16)8-5-3-4-6-9(8)12(17)13(10)18/h3-7,15-16H,1-2H3
InChIKeyJTRJUAKGQGMAKO-UHFFFAOYSA-N
XLogP0.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate?
The IUPAC name of methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate (CID 15955829) is methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate is COC(=O)C(C)NC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate?
The InChIKey is JTRJUAKGQGMAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-7(14(19)20-2)15-10-11(16)8-5-3-4-6-9(8)12(17)13(10)18/h3-7,15-16H,1-2H3.
What are the key properties of methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate?
methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate has a molecular weight of 275.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate is sourced from PubChem (CID 15955829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).