1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one

C17H12N4O3 — CID 172517236

IUPAC1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one
SMILESO=C1CN1c1cc(N2CC2=O)c(N2CC2=O)cc1-c1ccncc1
InChIInChI=1S/C17H12N4O3/c22-15-7-19(15)12-6-14(21-9-17(21)24)13(20-8-16(20)23)5-11(12)10-1-3-18-4-2-10/h1-6H,7-9H2
InChIKeyFZSYEKKBDXJBJC-UHFFFAOYSA-N
MW320.31 g/mol
LogP0.79
Rot. Bonds4

About 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one

1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one (PubChem CID 172517236) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one.

Molecular Properties

Compound Name1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one
PubChem CID172517236
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one
SMILESO=C1CN1c1cc(N2CC2=O)c(N2CC2=O)cc1-c1ccncc1
InChIInChI=1S/C17H12N4O3/c22-15-7-19(15)12-6-14(21-9-17(21)24)13(20-8-16(20)23)5-11(12)10-1-3-18-4-2-10/h1-6H,7-9H2
InChIKeyFZSYEKKBDXJBJC-UHFFFAOYSA-N
XLogP0.79
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one?
The IUPAC name of 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one (CID 172517236) is 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one.
What is the SMILES notation for 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one?
The canonical SMILES for 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one is O=C1CN1c1cc(N2CC2=O)c(N2CC2=O)cc1-c1ccncc1.
What is the InChIKey of 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one?
The InChIKey is FZSYEKKBDXJBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c22-15-7-19(15)12-6-14(21-9-17(21)24)13(20-8-16(20)23)5-11(12)10-1-3-18-4-2-10/h1-6H,7-9H2.
What are the key properties of 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one?
1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one has a molecular weight of 320.31 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-bis(2-oxoaziridin-1-yl)-2-pyridin-4-ylphenyl]aziridin-2-one is sourced from PubChem (CID 172517236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).