3-acetyl-1-methylbenzo[f]indazole-4,9-dione

C14H10N2O3 — CID 101064119

IUPAC3-acetyl-1-methylbenzo[f]indazole-4,9-dione
SMILESCC(=O)c1nn(C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H10N2O3/c1-7(17)11-10-12(16(2)15-11)14(19)9-6-4-3-5-8(9)13(10)18/h3-6H,1-2H3
InChIKeyACZJTOHSLCNHQR-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.40
Rot. Bonds1

About 3-acetyl-1-methylbenzo[f]indazole-4,9-dione

3-acetyl-1-methylbenzo[f]indazole-4,9-dione (PubChem CID 101064119) has the molecular formula C14H10N2O3 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-acetyl-1-methylbenzo[f]indazole-4,9-dione.

Molecular Properties

Compound Name3-acetyl-1-methylbenzo[f]indazole-4,9-dione
PubChem CID101064119
Molecular FormulaC14H10N2O3
Molecular Weight254.24 g/mol
Exact Mass254.07
IUPAC Name3-acetyl-1-methylbenzo[f]indazole-4,9-dione
SMILESCC(=O)c1nn(C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H10N2O3/c1-7(17)11-10-12(16(2)15-11)14(19)9-6-4-3-5-8(9)13(10)18/h3-6H,1-2H3
InChIKeyACZJTOHSLCNHQR-UHFFFAOYSA-N
XLogP1.40
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methylindeno[2,1-d]pyrazol-4-one
CID 15194305
3-acetyl-2-methyl-4-phenylindeno[1,2-b]pyridin-5-one
CID 949215
1-methyl-4,5,10-trioxobenzo[g]quinoline-3-carboxylic acid
CID 11482958
3-acetyl-2-anilinobenzo[f]benzimidazole-4,9-dione
CID 15304900
3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
CID 10711417
5-(2-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylic acid
CID 105494099
2-benzoyl-3-(7-methylacenaphthyleno[1,2-d]pyrazol-9-yl)-3-oxopropanenitrile
CID 54352267
3-methyl-2-phenylindeno[1,2-d]imidazol-4-one
CID 86059747
3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
CID 72702296
1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione
CID 53320860
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
(5-methyl-6,11-dioxobenzo[b]carbazol-2-yl) acetate
CID 10615565

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-methylbenzo[f]indazole-4,9-dione?
The IUPAC name of 3-acetyl-1-methylbenzo[f]indazole-4,9-dione (CID 101064119) is 3-acetyl-1-methylbenzo[f]indazole-4,9-dione.
What is the SMILES notation for 3-acetyl-1-methylbenzo[f]indazole-4,9-dione?
The canonical SMILES for 3-acetyl-1-methylbenzo[f]indazole-4,9-dione is CC(=O)c1nn(C)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-acetyl-1-methylbenzo[f]indazole-4,9-dione?
The InChIKey is ACZJTOHSLCNHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-7(17)11-10-12(16(2)15-11)14(19)9-6-4-3-5-8(9)13(10)18/h3-6H,1-2H3.
What are the key properties of 3-acetyl-1-methylbenzo[f]indazole-4,9-dione?
3-acetyl-1-methylbenzo[f]indazole-4,9-dione has a molecular weight of 254.24 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-methylbenzo[f]indazole-4,9-dione is sourced from PubChem (CID 101064119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).