5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one

C22H16N6O6 — CID 70693722

IUPAC5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one
SMILESO=c1[nH]n(Cc2cccc(Cn3[nH]c(=O)c4cc([N+](=O)[O-])ccc43)c2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H16N6O6/c29-21-17-9-15(27(31)32)4-6-19(17)25(23-21)11-13-2-1-3-14(8-13)12-26-20-7-5-16(28(33)34)10-18(20)22(30)24-26/h1-10H,11-12H2,(H,23,29)(H,24,30)
InChIKeyXRTCVXVMZVQRET-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.89
Rot. Bonds6

About 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one

5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one (PubChem CID 70693722) has the molecular formula C22H16N6O6 and a molecular weight of 460.41 g/mol. Its IUPAC name is 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one.

Molecular Properties

Compound Name5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one
PubChem CID70693722
Molecular FormulaC22H16N6O6
Molecular Weight460.41 g/mol
Exact Mass460.11
IUPAC Name5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one
SMILESO=c1[nH]n(Cc2cccc(Cn3[nH]c(=O)c4cc([N+](=O)[O-])ccc43)c2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H16N6O6/c29-21-17-9-15(27(31)32)4-6-19(17)25(23-21)11-13-2-1-3-14(8-13)12-26-20-7-5-16(28(33)34)10-18(20)22(30)24-26/h1-10H,11-12H2,(H,23,29)(H,24,30)
InChIKeyXRTCVXVMZVQRET-UHFFFAOYSA-N
XLogP2.89
TPSA161.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one?
The IUPAC name of 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one (CID 70693722) is 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one.
What is the SMILES notation for 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one?
The canonical SMILES for 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one is O=c1[nH]n(Cc2cccc(Cn3[nH]c(=O)c4cc([N+](=O)[O-])ccc43)c2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one?
The InChIKey is XRTCVXVMZVQRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O6/c29-21-17-9-15(27(31)32)4-6-19(17)25(23-21)11-13-2-1-3-14(8-13)12-26-20-7-5-16(28(33)34)10-18(20)22(30)24-26/h1-10H,11-12H2,(H,23,29)(H,24,30).
What are the key properties of 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one?
5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one has a molecular weight of 460.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[[3-[(5-nitro-3-oxo-2H-indazol-1-yl)methyl]phenyl]methyl]-2H-indazol-3-one is sourced from PubChem (CID 70693722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).