(3S)-3-amino-3,4-dihydrochromene-2,6,7-trione

C9H7NO4 — CID 131698490

IUPAC(3S)-3-amino-3,4-dihydrochromene-2,6,7-trione
SMILESN[C@H]1CC2=CC(=O)C(=O)C=C2OC1=O
InChIInChI=1S/C9H7NO4/c10-5-1-4-2-6(11)7(12)3-8(4)14-9(5)13/h2-3,5H,1,10H2/t5-/m0/s1
InChIKeyRZTGZIWOVGOFDC-YFKPBYRVSA-N
MW193.16 g/mol
LogP-0.78
Rot. Bonds

About (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione

(3S)-3-amino-3,4-dihydrochromene-2,6,7-trione (PubChem CID 131698490) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione.

Molecular Properties

Compound Name(3S)-3-amino-3,4-dihydrochromene-2,6,7-trione
PubChem CID131698490
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name(3S)-3-amino-3,4-dihydrochromene-2,6,7-trione
SMILESN[C@H]1CC2=CC(=O)C(=O)C=C2OC1=O
InChIInChI=1S/C9H7NO4/c10-5-1-4-2-6(11)7(12)3-8(4)14-9(5)13/h2-3,5H,1,10H2/t5-/m0/s1
InChIKeyRZTGZIWOVGOFDC-YFKPBYRVSA-N
XLogP-0.78
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione?
The IUPAC name of (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione (CID 131698490) is (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione.
What is the SMILES notation for (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione?
The canonical SMILES for (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione is N[C@H]1CC2=CC(=O)C(=O)C=C2OC1=O.
What is the InChIKey of (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione?
The InChIKey is RZTGZIWOVGOFDC-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H7NO4/c10-5-1-4-2-6(11)7(12)3-8(4)14-9(5)13/h2-3,5H,1,10H2/t5-/m0/s1.
What are the key properties of (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione?
(3S)-3-amino-3,4-dihydrochromene-2,6,7-trione has a molecular weight of 193.16 g/mol, XLogP of -0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3,4-dihydrochromene-2,6,7-trione is sourced from PubChem (CID 131698490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).