3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

C23H22N6O5 — CID 71030269

IUPAC3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H22N6O5/c30-22-18-7-1-2-8-19(18)23(31)21-20(22)24-29(34)27(21)10-4-9-25-11-13-26(14-12-25)16-5-3-6-17(15-16)28(32)33/h1-3,5-8,15H,4,9-14H2
InChIKeyGWAIEOJUHGYHSO-UHFFFAOYSA-N
MW462.47 g/mol
LogP1.41
Rot. Bonds6

About 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 71030269) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID71030269
Molecular FormulaC23H22N6O5
Molecular Weight462.47 g/mol
Exact Mass462.17
IUPAC Name3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H22N6O5/c30-22-18-7-1-2-8-19(18)23(31)21-20(22)24-29(34)27(21)10-4-9-25-11-13-26(14-12-25)16-5-3-6-17(15-16)28(32)33/h1-3,5-8,15H,4,9-14H2
InChIKeyGWAIEOJUHGYHSO-UHFFFAOYSA-N
XLogP1.41
TPSA128.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (CID 71030269) is 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is GWAIEOJUHGYHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c30-22-18-7-1-2-8-19(18)23(31)21-20(22)24-29(34)27(21)10-4-9-25-11-13-26(14-12-25)16-5-3-6-17(15-16)28(32)33/h1-3,5-8,15H,4,9-14H2.
What are the key properties of 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 462.47 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 71030269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).