(5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium

C14H12N2O3 — CID 135493762

IUPAC(5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium
SMILES[O-]/[N+]1=[N+](\[O-])c2ccccc2COCc2ccccc21
InChIInChI=1S/C14H12N2O3/c17-15-13-7-3-1-5-11(13)9-19-10-12-6-2-4-8-14(12)16(15)18/h1-8H,9-10H2/b16-15-
InChIKeyOASOEAALGPCUMN-NXVVXOECSA-N
MW256.26 g/mol
LogP3.15
Rot. Bonds

About (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium

(5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium (PubChem CID 135493762) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium.

Molecular Properties

Compound Name(5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium
PubChem CID135493762
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium
SMILES[O-]/[N+]1=[N+](\[O-])c2ccccc2COCc2ccccc21
InChIInChI=1S/C14H12N2O3/c17-15-13-7-3-1-5-11(13)9-19-10-12-6-2-4-8-14(12)16(15)18/h1-8H,9-10H2/b16-15-
InChIKeyOASOEAALGPCUMN-NXVVXOECSA-N
XLogP3.15
TPSA61.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium?
The IUPAC name of (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium (CID 135493762) is (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium.
What is the SMILES notation for (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium?
The canonical SMILES for (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium is [O-]/[N+]1=[N+](\[O-])c2ccccc2COCc2ccccc21.
What is the InChIKey of (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium?
The InChIKey is OASOEAALGPCUMN-NXVVXOECSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-15-13-7-3-1-5-11(13)9-19-10-12-6-2-4-8-14(12)16(15)18/h1-8H,9-10H2/b16-15-.
What are the key properties of (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium?
(5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium has a molecular weight of 256.26 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5,6-dioxido-11,13-dihydrobenzo[c][6,1,2]benzoxadiazonine-5,6-diium is sourced from PubChem (CID 135493762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).