[2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate

C15H19N3O5 — CID 2569

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IUPAC[2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate
SMILESCOC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O
InChIInChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)
InChIKeySHHKQEUPHAENFK-UHFFFAOYSA-N
MW321.33 g/mol
LogP-0.59
Rot. Bonds6

About [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate

[2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate (PubChem CID 2569) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate.

Molecular Properties

Compound Name[2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate
PubChem CID2569
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name[2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate
SMILESCOC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O
InChIInChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)
InChIKeySHHKQEUPHAENFK-UHFFFAOYSA-N
XLogP-0.59
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2R)-2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate
CID 24871316
2,5-Bis(aziridin-1-yl)-3,6-bis(2-hydroxy-1-methoxyethyl)cyclohexa-2,5-diene-1,4-dione
CID 12510168
[2-[2,5-Bis(aziridin-1-yl)-4-(2-carbamoyloxy-1-methoxyethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate
CID 12510169
2-(2-((Aminocarbonyl)oxy)ethyl)-3,6-bis(1-aziridinyl)-5-methyl-2,5-cyclohexadiene-1,4-dione
CID 146913
2-[2,5-Bis(aziridin-1-yl)-4-ethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]ethyl carbamate
CID 44320574
[2-[2,5-Bis(aziridin-1-yl)-3,6-dioxo-4-propylcyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate
CID 44320845
2-[2,5-Bis(aziridin-1-yl)-3,6-dioxo-4-propylcyclohexa-1,4-dien-1-yl]ethyl carbamate
CID 44320904
[2-[2,5-Bis(aziridin-1-yl)-4-ethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate
CID 44320937
1-[2,5-Bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]propan-2-yl carbamate
CID 44320938
2-(2-Aminocarbonyloxyethyl)-5-methyl-3,6-bis(2-methyl-1-aziridinyl)-1,4-benzoquinone
CID 15664203
2-[2,5-Bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl carbamate
CID 44320798
2,5-Bis(1-aziridinyl)-3-(2-hydroxy-1-methanoxyethyl)-6-methyl-p-benzoquinone
CID 44320879

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate?
The IUPAC name of [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate (CID 2569) is [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate.
What is the SMILES notation for [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate?
The canonical SMILES for [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate is COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O.
What is the InChIKey of [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate?
The InChIKey is SHHKQEUPHAENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21).
What are the key properties of [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate?
[2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate has a molecular weight of 321.33 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate is sourced from PubChem (CID 2569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).