2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione

C10H11NO2 — CID 10725986

IUPAC2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N2CCC2)=CC1=O
InChIInChI=1S/C10H11NO2/c1-7-5-10(13)8(6-9(7)12)11-3-2-4-11/h5-6H,2-4H2,1H3
InChIKeyJKGONFTXNUSIHG-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.67
Rot. Bonds1

About 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione

2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10725986) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID10725986
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(N2CCC2)=CC1=O
InChIInChI=1S/C10H11NO2/c1-7-5-10(13)8(6-9(7)12)11-3-2-4-11/h5-6H,2-4H2,1H3
InChIKeyJKGONFTXNUSIHG-UHFFFAOYSA-N
XLogP0.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione (CID 10725986) is 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(N2CCC2)=CC1=O.
What is the InChIKey of 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JKGONFTXNUSIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-5-10(13)8(6-9(7)12)11-3-2-4-11/h5-6H,2-4H2,1H3.
What are the key properties of 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 177.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10725986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).