2-acetyl-4-(hydroxyamino)indene-1,3-dione

C11H9NO4 — CID 121218470

IUPAC2-acetyl-4-(hydroxyamino)indene-1,3-dione
SMILESCC(=O)C1C(=O)c2cccc(NO)c2C1=O
InChIInChI=1S/C11H9NO4/c1-5(13)8-10(14)6-3-2-4-7(12-16)9(6)11(8)15/h2-4,8,12,16H,1H3
InChIKeyPTOLHXBMAXNNAH-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.07
Rot. Bonds2

About 2-acetyl-4-(hydroxyamino)indene-1,3-dione

2-acetyl-4-(hydroxyamino)indene-1,3-dione (PubChem CID 121218470) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-acetyl-4-(hydroxyamino)indene-1,3-dione.

Molecular Properties

Compound Name2-acetyl-4-(hydroxyamino)indene-1,3-dione
PubChem CID121218470
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-acetyl-4-(hydroxyamino)indene-1,3-dione
SMILESCC(=O)C1C(=O)c2cccc(NO)c2C1=O
InChIInChI=1S/C11H9NO4/c1-5(13)8-10(14)6-3-2-4-7(12-16)9(6)11(8)15/h2-4,8,12,16H,1H3
InChIKeyPTOLHXBMAXNNAH-UHFFFAOYSA-N
XLogP1.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(hydroxyamino)indene-1,3-dione?
The IUPAC name of 2-acetyl-4-(hydroxyamino)indene-1,3-dione (CID 121218470) is 2-acetyl-4-(hydroxyamino)indene-1,3-dione.
What is the SMILES notation for 2-acetyl-4-(hydroxyamino)indene-1,3-dione?
The canonical SMILES for 2-acetyl-4-(hydroxyamino)indene-1,3-dione is CC(=O)C1C(=O)c2cccc(NO)c2C1=O.
What is the InChIKey of 2-acetyl-4-(hydroxyamino)indene-1,3-dione?
The InChIKey is PTOLHXBMAXNNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-5(13)8-10(14)6-3-2-4-7(12-16)9(6)11(8)15/h2-4,8,12,16H,1H3.
What are the key properties of 2-acetyl-4-(hydroxyamino)indene-1,3-dione?
2-acetyl-4-(hydroxyamino)indene-1,3-dione has a molecular weight of 219.20 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(hydroxyamino)indene-1,3-dione is sourced from PubChem (CID 121218470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).