3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione

C16H24N2O2 — CID 2781298

IUPAC3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NC2CCCCC2)c(NC2CCCCC2)c1=O
InChIInChI=1S/C16H24N2O2/c19-15-13(17-11-7-3-1-4-8-11)14(16(15)20)18-12-9-5-2-6-10-12/h11-12,17-18H,1-10H2
InChIKeyMNDWDTRUCYOTCI-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.77
Rot. Bonds4

About 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione

3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione (PubChem CID 2781298) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione
PubChem CID2781298
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NC2CCCCC2)c(NC2CCCCC2)c1=O
InChIInChI=1S/C16H24N2O2/c19-15-13(17-11-7-3-1-4-8-11)14(16(15)20)18-12-9-5-2-6-10-12/h11-12,17-18H,1-10H2
InChIKeyMNDWDTRUCYOTCI-UHFFFAOYSA-N
XLogP2.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
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 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione (CID 2781298) is 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione is O=c1c(NC2CCCCC2)c(NC2CCCCC2)c1=O.
What is the InChIKey of 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is MNDWDTRUCYOTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c19-15-13(17-11-7-3-1-4-8-11)14(16(15)20)18-12-9-5-2-6-10-12/h11-12,17-18H,1-10H2.
What are the key properties of 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione?
3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 276.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(cyclohexylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 2781298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).