2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C8H7NO2 — CID 11586324

IUPAC2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(N2CC2)=C1
InChIInChI=1S/C8H7NO2/c10-6-1-2-8(11)7(5-6)9-3-4-9/h1-2,5H,3-4H2
InChIKeyHDHPYSLJOGMXSB-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.11
Rot. Bonds1

About 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11586324) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID11586324
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(N2CC2)=C1
InChIInChI=1S/C8H7NO2/c10-6-1-2-8(11)7(5-6)9-3-4-9/h1-2,5H,3-4H2
InChIKeyHDHPYSLJOGMXSB-UHFFFAOYSA-N
XLogP-0.11
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 11586324) is 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(N2CC2)=C1.
What is the InChIKey of 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HDHPYSLJOGMXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-6-1-2-8(11)7(5-6)9-3-4-9/h1-2,5H,3-4H2.
What are the key properties of 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 149.15 g/mol, XLogP of -0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11586324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).