2-acetyl-4-nitroindene-1,3-dione

C11H7NO5 — CID 2735262

IUPAC2-acetyl-4-nitroindene-1,3-dione
SMILESCC(=O)C1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H7NO5/c1-5(13)8-10(14)6-3-2-4-7(12(16)17)9(6)11(8)15/h2-4,8H,1H3
InChIKeyOSZUSQXEYYPINX-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.18
Rot. Bonds2

About 2-acetyl-4-nitroindene-1,3-dione

2-acetyl-4-nitroindene-1,3-dione (PubChem CID 2735262) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is 2-acetyl-4-nitroindene-1,3-dione.

Molecular Properties

Compound Name2-acetyl-4-nitroindene-1,3-dione
PubChem CID2735262
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Name2-acetyl-4-nitroindene-1,3-dione
SMILESCC(=O)C1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H7NO5/c1-5(13)8-10(14)6-3-2-4-7(12(16)17)9(6)11(8)15/h2-4,8H,1H3
InChIKeyOSZUSQXEYYPINX-UHFFFAOYSA-N
XLogP1.18
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,7-Trinitrofluoren-9-one
CID 8521
2,7-Dinitro-9-fluorenone
CID 35842
2,4,5,7-Tetranitro-9-fluorenone
CID 69780
4-Nitroindan-1-one
CID 90563
2-Nitro-9-fluorenone
CID 18356
3-Nitro-9H-fluoren-9-one
CID 39141
4-Nitro-1H-indene-1,3(2H)-dione
CID 2737056
2,5-Dinitro-9H-fluoren-9-one
CID 224103
2,3-dinitro-9H-fluoren-9-one
CID 281255
2-(2-Nitrobenzoyl)cyclohexane-1,3-dione
CID 13983070
1H-Indene-1,3(2H)-dione, 2,2-dihydroxy-4-nitro-
CID 157712
2,6-Dinitro-9-fluorenone
CID 185908

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-nitroindene-1,3-dione?
The IUPAC name of 2-acetyl-4-nitroindene-1,3-dione (CID 2735262) is 2-acetyl-4-nitroindene-1,3-dione.
What is the SMILES notation for 2-acetyl-4-nitroindene-1,3-dione?
The canonical SMILES for 2-acetyl-4-nitroindene-1,3-dione is CC(=O)C1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-acetyl-4-nitroindene-1,3-dione?
The InChIKey is OSZUSQXEYYPINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5/c1-5(13)8-10(14)6-3-2-4-7(12(16)17)9(6)11(8)15/h2-4,8H,1H3.
What are the key properties of 2-acetyl-4-nitroindene-1,3-dione?
2-acetyl-4-nitroindene-1,3-dione has a molecular weight of 233.18 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-nitroindene-1,3-dione is sourced from PubChem (CID 2735262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).