2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid

C12H13NO4 — CID 23367311

IUPAC2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid
SMILESCC1(CC(=O)O)Cc2ccc(N)cc2OC1=O
InChIInChI=1S/C12H13NO4/c1-12(6-10(14)15)5-7-2-3-8(13)4-9(7)17-11(12)16/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeyRNODMMJIYCGSEX-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.21
Rot. Bonds2

About 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid

2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid (PubChem CID 23367311) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid
PubChem CID23367311
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid
SMILESCC1(CC(=O)O)Cc2ccc(N)cc2OC1=O
InChIInChI=1S/C12H13NO4/c1-12(6-10(14)15)5-7-2-3-8(13)4-9(7)17-11(12)16/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeyRNODMMJIYCGSEX-UHFFFAOYSA-N
XLogP1.21
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid?
The IUPAC name of 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid (CID 23367311) is 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid.
What is the SMILES notation for 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid?
The canonical SMILES for 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid is CC1(CC(=O)O)Cc2ccc(N)cc2OC1=O.
What is the InChIKey of 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid?
The InChIKey is RNODMMJIYCGSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(6-10(14)15)5-7-2-3-8(13)4-9(7)17-11(12)16/h2-4H,5-6,13H2,1H3,(H,14,15).
What are the key properties of 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid?
2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3-methyl-2-oxo-4H-chromen-3-yl)acetic acid is sourced from PubChem (CID 23367311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).