nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C12H14N4O5 — CID 87497779

IUPACnitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.O=[N+]([O-])O
InChIInChI=1S/C12H13N3O2.HNO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;2-1(3)4/h7H,1-6H2;(H,2,3,4)
InChIKeyIXNYHXITKPIFKZ-UHFFFAOYSA-N
MW294.27 g/mol
LogP-1.17
Rot. Bonds3

About nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87497779) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namenitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87497779
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Namenitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.O=[N+]([O-])O
InChIInChI=1S/C12H13N3O2.HNO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;2-1(3)4/h7H,1-6H2;(H,2,3,4)
InChIKeyIXNYHXITKPIFKZ-UHFFFAOYSA-N
XLogP-1.17
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87497779) is nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.O=[N+]([O-])O.
What is the InChIKey of nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IXNYHXITKPIFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.HNO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;2-1(3)4/h7H,1-6H2;(H,2,3,4).
What are the key properties of nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 294.27 g/mol, XLogP of -1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87497779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).