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

C10H11NO2 — CID 112500460

IUPAC5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C([C@@H]2CN2)=CC1=O
InChIInChI=1S/C10H11NO2/c1-5-6(2)10(13)7(3-9(5)12)8-4-11-8/h3,8,11H,4H2,1-2H3/t8-/m0/s1
InChIKeyOBADAGVBVREKPZ-QMMMGPOBSA-N
MW177.20 g/mol
LogP0.37
Rot. Bonds1

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

5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 112500460) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID112500460
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C([C@@H]2CN2)=CC1=O
InChIInChI=1S/C10H11NO2/c1-5-6(2)10(13)7(3-9(5)12)8-4-11-8/h3,8,11H,4H2,1-2H3/t8-/m0/s1
InChIKeyOBADAGVBVREKPZ-QMMMGPOBSA-N
XLogP0.37
TPSA56.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
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'}

Analyze 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 112500460) is 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C([C@@H]2CN2)=CC1=O.
What is the InChIKey of 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OBADAGVBVREKPZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO2/c1-5-6(2)10(13)7(3-9(5)12)8-4-11-8/h3,8,11H,4H2,1-2H3/t8-/m0/s1.
What are the key properties of 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 177.20 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-aziridin-2-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 112500460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).