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

C8H10N2O2 — CID 118343737

IUPAC3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione
SMILESC=Nc1c(NCCC)c(=O)c1=O
InChIInChI=1S/C8H10N2O2/c1-3-4-10-6-5(9-2)7(11)8(6)12/h10H,2-4H2,1H3
InChIKeyOTQZSVPGWGDXQJ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.44
Rot. Bonds4

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

3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione (PubChem CID 118343737) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione
PubChem CID118343737
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione
SMILESC=Nc1c(NCCC)c(=O)c1=O
InChIInChI=1S/C8H10N2O2/c1-3-4-10-6-5(9-2)7(11)8(6)12/h10H,2-4H2,1H3
InChIKeyOTQZSVPGWGDXQJ-UHFFFAOYSA-N
XLogP0.44
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione (CID 118343737) is 3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione is C=Nc1c(NCCC)c(=O)c1=O.
What is the InChIKey of 3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is OTQZSVPGWGDXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-3-4-10-6-5(9-2)7(11)8(6)12/h10H,2-4H2,1H3.
What are the key properties of 3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione?
3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 166.18 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylideneamino)-4-(propylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 118343737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).