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

C11H13NO2 — CID 10774074

IUPAC2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC1=CC(=O)C(N2CC2)=CC1=O
InChIInChI=1S/C11H13NO2/c1-2-3-8-6-11(14)9(7-10(8)13)12-4-5-12/h6-7H,2-5H2,1H3
InChIKeyWPQUFTRWVKRETF-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.06
Rot. Bonds3

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

2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10774074) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione
PubChem CID10774074
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC1=CC(=O)C(N2CC2)=CC1=O
InChIInChI=1S/C11H13NO2/c1-2-3-8-6-11(14)9(7-10(8)13)12-4-5-12/h6-7H,2-5H2,1H3
InChIKeyWPQUFTRWVKRETF-UHFFFAOYSA-N
XLogP1.06
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.06
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)-5-propylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione (CID 10774074) is 2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione is CCCC1=CC(=O)C(N2CC2)=CC1=O.
What is the InChIKey of 2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is WPQUFTRWVKRETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-3-8-6-11(14)9(7-10(8)13)12-4-5-12/h6-7H,2-5H2,1H3.
What are the key properties of 2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione?
2-(aziridin-1-yl)-5-propylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 191.23 g/mol, XLogP of 1.06, 3 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-propylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10774074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).