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

C10H10N2O2 — CID 10313461

IUPAC4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(N2CC2)C(N2CC2)=CC1=O
InChIInChI=1S/C10H10N2O2/c13-9-5-7(11-1-2-11)8(6-10(9)14)12-3-4-12/h5-6H,1-4H2
InChIKeyGUDSBLQNAABXPS-UHFFFAOYSA-N
MW190.20 g/mol
LogP-0.46
Rot. Bonds2

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

4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 10313461) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID10313461
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(N2CC2)C(N2CC2)=CC1=O
InChIInChI=1S/C10H10N2O2/c13-9-5-7(11-1-2-11)8(6-10(9)14)12-3-4-12/h5-6H,1-4H2
InChIKeyGUDSBLQNAABXPS-UHFFFAOYSA-N
XLogP-0.46
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione (CID 10313461) is 4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione is O=C1C=C(N2CC2)C(N2CC2)=CC1=O.
What is the InChIKey of 4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is GUDSBLQNAABXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c13-9-5-7(11-1-2-11)8(6-10(9)14)12-3-4-12/h5-6H,1-4H2.
What are the key properties of 4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione?
4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 190.20 g/mol, XLogP of -0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(aziridin-1-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 10313461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).