1-benzylindazole-4,7-dione

C14H10N2O2 — CID 46861655

IUPAC1-benzylindazole-4,7-dione
SMILESO=C1C=CC(=O)c2c1cnn2Cc1ccccc1
InChIInChI=1S/C14H10N2O2/c17-12-6-7-13(18)14-11(12)8-15-16(14)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyNCUIMMFVHCMMEZ-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.87
Rot. Bonds2

About 1-benzylindazole-4,7-dione

1-benzylindazole-4,7-dione (PubChem CID 46861655) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-benzylindazole-4,7-dione.

Molecular Properties

Compound Name1-benzylindazole-4,7-dione
PubChem CID46861655
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name1-benzylindazole-4,7-dione
SMILESO=C1C=CC(=O)c2c1cnn2Cc1ccccc1
InChIInChI=1S/C14H10N2O2/c17-12-6-7-13(18)14-11(12)8-15-16(14)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyNCUIMMFVHCMMEZ-UHFFFAOYSA-N
XLogP1.87
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dimethyl-1H-pyrazol-4-yl)(phenyl)methanone
CID 673348
1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
CID 80207
1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 4738557
3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-phenyl-2-propen-1-one
CID 5794107
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-phenyl-2-propen-1-one
CID 6018480
1H-Indazole-4,7-dione, 1,3-diphenyl-
CID 878805
2-Phenyl-2-(5-phenyl-1-pyrazolyl)acetophenone
CID 319155
1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
CID 603947
4-benzoyl-1-methyl-1H-pyrazole
CID 13334060
3-Phenyl-1-(phenylmethyl)-1H-pyrazole-4-carboxaldehyde
CID 2973279
1-[4-(4-methylbenzoyl)-1-phenyl-1H-pyrazol-3-yl]ethanone
CID 1214550
5-Methyl-3-m-tolyl-3,5-dihydro-pyrazolo[4,3-d][1,2,3]triazin-4-one
CID 1908604

Frequently Asked Questions

What is the IUPAC name of 1-benzylindazole-4,7-dione?
The IUPAC name of 1-benzylindazole-4,7-dione (CID 46861655) is 1-benzylindazole-4,7-dione.
What is the SMILES notation for 1-benzylindazole-4,7-dione?
The canonical SMILES for 1-benzylindazole-4,7-dione is O=C1C=CC(=O)c2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-benzylindazole-4,7-dione?
The InChIKey is NCUIMMFVHCMMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c17-12-6-7-13(18)14-11(12)8-15-16(14)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1-benzylindazole-4,7-dione?
1-benzylindazole-4,7-dione has a molecular weight of 238.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylindazole-4,7-dione is sourced from PubChem (CID 46861655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).