2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione

C10H8I2N2O2 — CID 10599311

IUPAC2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(I)=C(N2CC2)C(=O)C(I)=C1N1CC1
InChIInChI=1S/C10H8I2N2O2/c11-5-7(13-1-2-13)9(15)6(12)8(10(5)16)14-3-4-14/h1-4H2
InChIKeyJGFBLWPOWOXWEM-UHFFFAOYSA-N
MW441.99 g/mol
LogP1.06
Rot. Bonds2

About 2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione

2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione (PubChem CID 10599311) has the molecular formula C10H8I2N2O2 and a molecular weight of 441.99 g/mol. Its IUPAC name is 2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione
PubChem CID10599311
Molecular FormulaC10H8I2N2O2
Molecular Weight441.99 g/mol
Exact Mass441.87
IUPAC Name2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(I)=C(N2CC2)C(=O)C(I)=C1N1CC1
InChIInChI=1S/C10H8I2N2O2/c11-5-7(13-1-2-13)9(15)6(12)8(10(5)16)14-3-4-14/h1-4H2
InChIKeyJGFBLWPOWOXWEM-UHFFFAOYSA-N
XLogP1.06
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-3,6-diiodocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione (CID 10599311) is 2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione is O=C1C(I)=C(N2CC2)C(=O)C(I)=C1N1CC1.
What is the InChIKey of 2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione?
The InChIKey is JGFBLWPOWOXWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8I2N2O2/c11-5-7(13-1-2-13)9(15)6(12)8(10(5)16)14-3-4-14/h1-4H2.
What are the key properties of 2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione?
2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione has a molecular weight of 441.99 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(aziridin-1-yl)-3,6-diiodocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10599311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).