3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione

C8H12N2O2 — CID 122595769

IUPAC3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione
SMILESCCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-3-4-10-6-5(9-2)7(11)8(6)12/h9-10H,3-4H2,1-2H3
InChIKeyPVDAHPNSQVKLQM-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.15
Rot. Bonds4

About 3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione

3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione (PubChem CID 122595769) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione
PubChem CID122595769
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione
SMILESCCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-3-4-10-6-5(9-2)7(11)8(6)12/h9-10H,3-4H2,1-2H3
InChIKeyPVDAHPNSQVKLQM-UHFFFAOYSA-N
XLogP0.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.15
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-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione (CID 122595769) is 3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione is CCCNc1c(NC)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is PVDAHPNSQVKLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-4-10-6-5(9-2)7(11)8(6)12/h9-10H,3-4H2,1-2H3.
What are the key properties of 3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 168.20 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 122595769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).