3-(benzylamino)cyclobut-3-ene-1,2-dione

C11H9NO2 — CID 87851950

IUPAC3-(benzylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(NCc2ccccc2)c1=O
InChIInChI=1S/C11H9NO2/c13-10-6-9(11(10)14)12-7-8-4-2-1-3-5-8/h1-6,12H,7H2
InChIKeyMBGCMLQDZDQSCL-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.89
Rot. Bonds3

About 3-(benzylamino)cyclobut-3-ene-1,2-dione

3-(benzylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87851950) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-(benzylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)cyclobut-3-ene-1,2-dione
PubChem CID87851950
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name3-(benzylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(NCc2ccccc2)c1=O
InChIInChI=1S/C11H9NO2/c13-10-6-9(11(10)14)12-7-8-4-2-1-3-5-8/h1-6,12H,7H2
InChIKeyMBGCMLQDZDQSCL-UHFFFAOYSA-N
XLogP0.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)cyclobut-3-ene-1,2-dione (CID 87851950) is 3-(benzylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)cyclobut-3-ene-1,2-dione is O=c1cc(NCc2ccccc2)c1=O.
What is the InChIKey of 3-(benzylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is MBGCMLQDZDQSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-10-6-9(11(10)14)12-7-8-4-2-1-3-5-8/h1-6,12H,7H2.
What are the key properties of 3-(benzylamino)cyclobut-3-ene-1,2-dione?
3-(benzylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 187.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87851950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).