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

C16H20N2O4 — CID 118260403

IUPAC[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate
SMILESCC1=C(N2CC2)C(=O)C(COC(=O)C(C)C)=C(N2CC2)C1=O
InChIInChI=1S/C16H20N2O4/c1-9(2)16(21)22-8-11-13(18-6-7-18)14(19)10(3)12(15(11)20)17-4-5-17/h9H,4-8H2,1-3H3
InChIKeyDGOKJQQHPFEUKI-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.50
Rot. Bonds5

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

[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate (PubChem CID 118260403) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate
PubChem CID118260403
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate
SMILESCC1=C(N2CC2)C(=O)C(COC(=O)C(C)C)=C(N2CC2)C1=O
InChIInChI=1S/C16H20N2O4/c1-9(2)16(21)22-8-11-13(18-6-7-18)14(19)10(3)12(15(11)20)17-4-5-17/h9H,4-8H2,1-3H3
InChIKeyDGOKJQQHPFEUKI-UHFFFAOYSA-N
XLogP0.50
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate?
The IUPAC name of [2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate (CID 118260403) is [2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate?
The canonical SMILES for [2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate is CC1=C(N2CC2)C(=O)C(COC(=O)C(C)C)=C(N2CC2)C1=O.
What is the InChIKey of [2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate?
The InChIKey is DGOKJQQHPFEUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-9(2)16(21)22-8-11-13(18-6-7-18)14(19)10(3)12(15(11)20)17-4-5-17/h9H,4-8H2,1-3H3.
What are the key properties of [2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate?
[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate has a molecular weight of 304.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 118260403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).