2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

C10H11NO2 — CID 10487529

IUPAC2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N2CC2)=C(C)C1=O
InChIInChI=1S/C10H11NO2/c1-6-5-8(12)9(11-3-4-11)7(2)10(6)13/h5H,3-4H2,1-2H3
InChIKeyUAPTUVLOVHOTSG-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.67
Rot. Bonds1

About 2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10487529) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID10487529
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N2CC2)=C(C)C1=O
InChIInChI=1S/C10H11NO2/c1-6-5-8(12)9(11-3-4-11)7(2)10(6)13/h5H,3-4H2,1-2H3
InChIKeyUAPTUVLOVHOTSG-UHFFFAOYSA-N
XLogP0.67
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.67
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)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 10487529) is 2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(N2CC2)=C(C)C1=O.
What is the InChIKey of 2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UAPTUVLOVHOTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-6-5-8(12)9(11-3-4-11)7(2)10(6)13/h5H,3-4H2,1-2H3.
What are the key properties of 2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
2-(aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 177.20 g/mol, XLogP of 0.67, 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)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10487529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).