3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione

C11H9NO3 — CID 59107996

IUPAC3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(Nc2ccccc2O)c(=O)c1=O
InChIInChI=1S/C11H9NO3/c1-6-9(11(15)10(6)14)12-7-4-2-3-5-8(7)13/h2-5,12-13H,1H3
InChIKeyDYSNZRFBLWLKOI-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.04
Rot. Bonds2

About 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione

3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 59107996) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione
PubChem CID59107996
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(Nc2ccccc2O)c(=O)c1=O
InChIInChI=1S/C11H9NO3/c1-6-9(11(15)10(6)14)12-7-4-2-3-5-8(7)13/h2-5,12-13H,1H3
InChIKeyDYSNZRFBLWLKOI-UHFFFAOYSA-N
XLogP1.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione (CID 59107996) is 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione is Cc1c(Nc2ccccc2O)c(=O)c1=O.
What is the InChIKey of 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is DYSNZRFBLWLKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-6-9(11(15)10(6)14)12-7-4-2-3-5-8(7)13/h2-5,12-13H,1H3.
What are the key properties of 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione?
3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 203.20 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59107996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).