5,7-dinitro-2-phenyl-1H-indazol-3-one

C13H8N4O5 — CID 2783525

IUPAC5,7-dinitro-2-phenyl-1H-indazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]n1-c1ccccc1
InChIInChI=1S/C13H8N4O5/c18-13-10-6-9(16(19)20)7-11(17(21)22)12(10)14-15(13)8-4-2-1-3-5-8/h1-7,14H
InChIKeyPBZJZJOWHIIIOE-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.14
Rot. Bonds3

About 5,7-dinitro-2-phenyl-1H-indazol-3-one

5,7-dinitro-2-phenyl-1H-indazol-3-one (PubChem CID 2783525) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 5,7-dinitro-2-phenyl-1H-indazol-3-one.

Molecular Properties

Compound Name5,7-dinitro-2-phenyl-1H-indazol-3-one
PubChem CID2783525
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Name5,7-dinitro-2-phenyl-1H-indazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]n1-c1ccccc1
InChIInChI=1S/C13H8N4O5/c18-13-10-6-9(16(19)20)7-11(17(21)22)12(10)14-15(13)8-4-2-1-3-5-8/h1-7,14H
InChIKeyPBZJZJOWHIIIOE-UHFFFAOYSA-N
XLogP2.14
TPSA124.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', '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

3-nitro-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzamide
CID 3863053
4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide
CID 127027268
2-Benzyl-1-ethenyl-5-nitroindazol-3-one
CID 127027879
2-[(2,4-dinitrophenyl)amino]-1H-isoindole-1,3(2H)-dione
CID 258605
2-Benzyl-5-nitro-1-prop-2-ynylindazol-3-one
CID 127026960
2-(2-Benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile
CID 127026962
8,10-Dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 3123222
2-Benzyl-5-nitro-1-propylindazol-3-one
CID 70683231
1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one
CID 10827124
5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one
CID 70693722
1-benzyl-5-nitro-2H-indazol-3-one
CID 384995
2-Benzyl-5-nitro-1-prop-2-enylindazol-3-one
CID 89256058

Frequently Asked Questions

What is the IUPAC name of 5,7-dinitro-2-phenyl-1H-indazol-3-one?
The IUPAC name of 5,7-dinitro-2-phenyl-1H-indazol-3-one (CID 2783525) is 5,7-dinitro-2-phenyl-1H-indazol-3-one.
What is the SMILES notation for 5,7-dinitro-2-phenyl-1H-indazol-3-one?
The canonical SMILES for 5,7-dinitro-2-phenyl-1H-indazol-3-one is O=c1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]n1-c1ccccc1.
What is the InChIKey of 5,7-dinitro-2-phenyl-1H-indazol-3-one?
The InChIKey is PBZJZJOWHIIIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O5/c18-13-10-6-9(16(19)20)7-11(17(21)22)12(10)14-15(13)8-4-2-1-3-5-8/h1-7,14H.
What are the key properties of 5,7-dinitro-2-phenyl-1H-indazol-3-one?
5,7-dinitro-2-phenyl-1H-indazol-3-one has a molecular weight of 300.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dinitro-2-phenyl-1H-indazol-3-one is sourced from PubChem (CID 2783525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).