3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane

C14H18N2O2 — CID 145166607

IUPAC3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane
SMILESCC.CNc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C12H12N2O2.C2H6/c1-13-9-10(12(16)11(9)15)14-7-8-5-3-2-4-6-8;1-2/h2-6,13-14H,7H2,1H3;1-2H3
InChIKeyGUPFRYDGRWOCHE-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.96
Rot. Bonds4

About 3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane

3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane (PubChem CID 145166607) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane.

Molecular Properties

Compound Name3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane
PubChem CID145166607
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane
SMILESCC.CNc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C12H12N2O2.C2H6/c1-13-9-10(12(16)11(9)15)14-7-8-5-3-2-4-6-8;1-2/h2-6,13-14H,7H2,1H3;1-2H3
InChIKeyGUPFRYDGRWOCHE-UHFFFAOYSA-N
XLogP1.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.96
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-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane?
The IUPAC name of 3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane (CID 145166607) is 3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane.
What is the SMILES notation for 3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane?
The canonical SMILES for 3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane is CC.CNc1c(NCc2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane?
The InChIKey is GUPFRYDGRWOCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C2H6/c1-13-9-10(12(16)11(9)15)14-7-8-5-3-2-4-6-8;1-2/h2-6,13-14H,7H2,1H3;1-2H3.
What are the key properties of 3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane?
3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane has a molecular weight of 246.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane is sourced from PubChem (CID 145166607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).