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

C9H9NO2 — CID 10397115

IUPAC2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N2CC2)=CC1=O
InChIInChI=1S/C9H9NO2/c1-6-4-9(12)7(5-8(6)11)10-2-3-10/h4-5H,2-3H2,1H3
InChIKeyUCCVCCAWSDESJE-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.28
Rot. Bonds1

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

2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10397115) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID10397115
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N2CC2)=CC1=O
InChIInChI=1S/C9H9NO2/c1-6-4-9(12)7(5-8(6)11)10-2-3-10/h4-5H,2-3H2,1H3
InChIKeyUCCVCCAWSDESJE-UHFFFAOYSA-N
XLogP0.28
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.28
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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Related Compounds

2-(Aziridin-1-yl)-5-ethylcyclohexa-2,5-diene-1,4-dione
CID 9989783
2-(Aziridin-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 10487529
2-Aziridinyl-5-propyl-1,4-benzoquinone
CID 10774074
5-(Aziridin-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
CID 44346078
2-(Dimethylamino)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 13470406
2-(Dimethylamino)-3-methylcyclohexa-2,5-diene-1,4-dione
CID 145968493
2-(Azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 10725986
2,3-Dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 15664196
5-(2,5-Dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
CID 15664197
2,5-Cyclohexadiene-1,4-dione, 2-(1-aziridinyl)-
CID 11586324
5-(Dipropylamino)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
CID 2309037
2-(Dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 2319069

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione (CID 10397115) is 2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(N2CC2)=CC1=O.
What is the InChIKey of 2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UCCVCCAWSDESJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-4-9(12)7(5-8(6)11)10-2-3-10/h4-5H,2-3H2,1H3.
What are the key properties of 2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
2-(aziridin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 163.18 g/mol, XLogP of 0.28, 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)-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10397115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).