N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium

C9H10N3O7+ — CID 87541095

IUPACN-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium
SMILESCOC1(OC)C=CC(C#[N+]O)=CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H9N3O7/c1-18-9(19-2)4-3-7(6-10-13)5-8(9,11(14)15)12(16)17/h3-5H,1-2H3/p+1
InChIKeyYGYOAQCJWSSOOG-UHFFFAOYSA-O
MW272.19 g/mol
LogP0.44
Rot. Bonds4

About N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium

N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium (PubChem CID 87541095) has the molecular formula C9H10N3O7+ and a molecular weight of 272.19 g/mol. Its IUPAC name is N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium.

Molecular Properties

Compound NameN-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium
PubChem CID87541095
Molecular FormulaC9H10N3O7+
Molecular Weight272.19 g/mol
Exact Mass272.05
IUPAC NameN-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium
SMILESCOC1(OC)C=CC(C#[N+]O)=CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H9N3O7/c1-18-9(19-2)4-3-7(6-10-13)5-8(9,11(14)15)12(16)17/h3-5H,1-2H3/p+1
InChIKeyYGYOAQCJWSSOOG-UHFFFAOYSA-O
XLogP0.44
TPSA129.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium?
The IUPAC name of N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium (CID 87541095) is N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium.
What is the SMILES notation for N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium?
The canonical SMILES for N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium is COC1(OC)C=CC(C#[N+]O)=CC1([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium?
The InChIKey is YGYOAQCJWSSOOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9N3O7/c1-18-9(19-2)4-3-7(6-10-13)5-8(9,11(14)15)12(16)17/h3-5H,1-2H3/p+1.
What are the key properties of N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium?
N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium has a molecular weight of 272.19 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium is sourced from PubChem (CID 87541095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).