7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride

C13H16ClN3O3 — CID 10968513

IUPAC7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride
SMILESO=C1C[N+]2(CCCCC2)c2ccc([N+](=O)[O-])cc2N1.[Cl-]
InChIInChI=1S/C13H15N3O3.ClH/c17-13-9-16(6-2-1-3-7-16)12-5-4-10(15(18)19)8-11(12)14-13;/h4-5,8H,1-3,6-7,9H2;1H
InChIKeyHGCSNZODSAUTFY-UHFFFAOYSA-N
MW297.74 g/mol
LogP-0.96
Rot. Bonds1

About 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride

7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride (PubChem CID 10968513) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride.

Molecular Properties

Compound Name7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride
PubChem CID10968513
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride
SMILESO=C1C[N+]2(CCCCC2)c2ccc([N+](=O)[O-])cc2N1.[Cl-]
InChIInChI=1S/C13H15N3O3.ClH/c17-13-9-16(6-2-1-3-7-16)12-5-4-10(15(18)19)8-11(12)14-13;/h4-5,8H,1-3,6-7,9H2;1H
InChIKeyHGCSNZODSAUTFY-UHFFFAOYSA-N
XLogP-0.96
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride?
The IUPAC name of 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride (CID 10968513) is 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride.
What is the SMILES notation for 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride?
The canonical SMILES for 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride is O=C1C[N+]2(CCCCC2)c2ccc([N+](=O)[O-])cc2N1.[Cl-].
What is the InChIKey of 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride?
The InChIKey is HGCSNZODSAUTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3.ClH/c17-13-9-16(6-2-1-3-7-16)12-5-4-10(15(18)19)8-11(12)14-13;/h4-5,8H,1-3,6-7,9H2;1H.
What are the key properties of 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride?
7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride has a molecular weight of 297.74 g/mol, XLogP of -0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitrospiro[1,3-dihydroquinoxalin-4-ium-4,1'-azinan-1-ium]-2-one chloride is sourced from PubChem (CID 10968513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).