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

C12H11NO4 — CID 20950471

IUPAC3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCOc1ccccc1Nc1c(O)c(=O)c1=O
InChIInChI=1S/C12H11NO4/c1-2-17-8-6-4-3-5-7(8)13-9-10(14)12(16)11(9)15/h3-6,13-14H,2H2,1H3
InChIKeyWYKTYEPWFPOCOF-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.13
Rot. Bonds4

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

3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 20950471) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID20950471
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCOc1ccccc1Nc1c(O)c(=O)c1=O
InChIInChI=1S/C12H11NO4/c1-2-17-8-6-4-3-5-7(8)13-9-10(14)12(16)11(9)15/h3-6,13-14H,2H2,1H3
InChIKeyWYKTYEPWFPOCOF-UHFFFAOYSA-N
XLogP1.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-(2-ethoxyanilino)anilino]phenol
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2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
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CID 173220801
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CID 174193763
CID 174193763

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione (CID 20950471) is 3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione is CCOc1ccccc1Nc1c(O)c(=O)c1=O.
What is the InChIKey of 3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is WYKTYEPWFPOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-17-8-6-4-3-5-7(8)13-9-10(14)12(16)11(9)15/h3-6,13-14H,2H2,1H3.
What are the key properties of 3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione?
3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 233.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20950471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).