3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione

C11H9NO3 — CID 11321644

IUPAC3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(NCc2ccccc2)c1=O
InChIInChI=1S/C11H9NO3/c13-9-8(10(14)11(9)15)12-6-7-4-2-1-3-5-7/h1-5,12-13H,6H2
InChIKeyUGCQGOWHZUXQJN-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.60
Rot. Bonds3

About 3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione

3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 11321644) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID11321644
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(NCc2ccccc2)c1=O
InChIInChI=1S/C11H9NO3/c13-9-8(10(14)11(9)15)12-6-7-4-2-1-3-5-7/h1-5,12-13H,6H2
InChIKeyUGCQGOWHZUXQJN-UHFFFAOYSA-N
XLogP0.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.60
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-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione (CID 11321644) is 3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione is O=c1c(O)c(NCc2ccccc2)c1=O.
What is the InChIKey of 3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is UGCQGOWHZUXQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c13-9-8(10(14)11(9)15)12-6-7-4-2-1-3-5-7/h1-5,12-13H,6H2.
What are the key properties of 3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 203.20 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11321644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).