2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid

C12H11NO4 — CID 54466006

IUPAC2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cccc(N)c12
InChIInChI=1S/C12H11NO4/c1-6-7(5-10(14)15)12(16)17-9-4-2-3-8(13)11(6)9/h2-4H,5,13H2,1H3,(H,14,15)
InChIKeyXEXGBQXHFRDPCK-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.31
Rot. Bonds2

About 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid

2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid (PubChem CID 54466006) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid
PubChem CID54466006
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cccc(N)c12
InChIInChI=1S/C12H11NO4/c1-6-7(5-10(14)15)12(16)17-9-4-2-3-8(13)11(6)9/h2-4H,5,13H2,1H3,(H,14,15)
InChIKeyXEXGBQXHFRDPCK-UHFFFAOYSA-N
XLogP1.31
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid?
The IUPAC name of 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid (CID 54466006) is 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid.
What is the SMILES notation for 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid?
The canonical SMILES for 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid is Cc1c(CC(=O)O)c(=O)oc2cccc(N)c12.
What is the InChIKey of 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid?
The InChIKey is XEXGBQXHFRDPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-6-7(5-10(14)15)12(16)17-9-4-2-3-8(13)11(6)9/h2-4H,5,13H2,1H3,(H,14,15).
What are the key properties of 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid?
2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid has a molecular weight of 233.22 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-methyl-2-oxochromen-3-yl)acetic acid is sourced from PubChem (CID 54466006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).