(4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid

C10H9NO4 — CID 163187192

IUPAC(4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid
SMILESN[C@@]1(C(=O)O)CC(=O)Oc2ccccc21
InChIInChI=1S/C10H9NO4/c11-10(9(13)14)5-8(12)15-7-4-2-1-3-6(7)10/h1-4H,5,11H2,(H,13,14)/t10-/m0/s1
InChIKeyXOLNCGRLWHWWDJ-JTQLQIEISA-N
MW207.19 g/mol
LogP0.23
Rot. Bonds1

About (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid

(4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid (PubChem CID 163187192) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid
PubChem CID163187192
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name(4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid
SMILESN[C@@]1(C(=O)O)CC(=O)Oc2ccccc21
InChIInChI=1S/C10H9NO4/c11-10(9(13)14)5-8(12)15-7-4-2-1-3-6(7)10/h1-4H,5,11H2,(H,13,14)/t10-/m0/s1
InChIKeyXOLNCGRLWHWWDJ-JTQLQIEISA-N
XLogP0.23
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid?
The IUPAC name of (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid (CID 163187192) is (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid.
What is the SMILES notation for (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid?
The canonical SMILES for (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid is N[C@@]1(C(=O)O)CC(=O)Oc2ccccc21.
What is the InChIKey of (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid?
The InChIKey is XOLNCGRLWHWWDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H9NO4/c11-10(9(13)14)5-8(12)15-7-4-2-1-3-6(7)10/h1-4H,5,11H2,(H,13,14)/t10-/m0/s1.
What are the key properties of (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid?
(4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2-oxo-3H-chromene-4-carboxylic acid is sourced from PubChem (CID 163187192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).