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

C12H14N2O2 — CID 14974915

IUPAC4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(N2CCC2)C(N2CCC2)=CC1=O
InChIInChI=1S/C12H14N2O2/c15-11-7-9(13-3-1-4-13)10(8-12(11)16)14-5-2-6-14/h7-8H,1-6H2
InChIKeyURYCCUWYYITYBG-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.32
Rot. Bonds2

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

4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 14974915) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID14974915
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(N2CCC2)C(N2CCC2)=CC1=O
InChIInChI=1S/C12H14N2O2/c15-11-7-9(13-3-1-4-13)10(8-12(11)16)14-5-2-6-14/h7-8H,1-6H2
InChIKeyURYCCUWYYITYBG-UHFFFAOYSA-N
XLogP0.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione (CID 14974915) is 4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione is O=C1C=C(N2CCC2)C(N2CCC2)=CC1=O.
What is the InChIKey of 4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is URYCCUWYYITYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-11-7-9(13-3-1-4-13)10(8-12(11)16)14-5-2-6-14/h7-8H,1-6H2.
What are the key properties of 4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione?
4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 218.26 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(azetidin-1-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 14974915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).