3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione

C9H11NO3 — CID 22952989

IUPAC3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCOCC2)c(=O)c1=O
InChIInChI=1S/C9H11NO3/c1-6-7(9(12)8(6)11)10-2-4-13-5-3-10/h2-5H2,1H3
InChIKeyAZCCCBOWCZTMRB-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.57
Rot. Bonds1

About 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione

3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione (PubChem CID 22952989) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
PubChem CID22952989
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCOCC2)c(=O)c1=O
InChIInChI=1S/C9H11NO3/c1-6-7(9(12)8(6)11)10-2-4-13-5-3-10/h2-5H2,1H3
InChIKeyAZCCCBOWCZTMRB-UHFFFAOYSA-N
XLogP-0.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione (CID 22952989) is 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione is Cc1c(N2CCOCC2)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione?
The InChIKey is AZCCCBOWCZTMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-7(9(12)8(6)11)10-2-4-13-5-3-10/h2-5H2,1H3.
What are the key properties of 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione?
3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione has a molecular weight of 181.19 g/mol, XLogP of -0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22952989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).