3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione

C16H12N2O3 — CID 21015140

IUPAC3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccccc2)c(Nc2ccccc2O)c1=O
InChIInChI=1S/C16H12N2O3/c19-12-9-5-4-8-11(12)18-14-13(15(20)16(14)21)17-10-6-2-1-3-7-10/h1-9,17-19H
InChIKeyMTUDRPBFVNRFDO-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.48
Rot. Bonds4

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

3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione (PubChem CID 21015140) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione
PubChem CID21015140
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccccc2)c(Nc2ccccc2O)c1=O
InChIInChI=1S/C16H12N2O3/c19-12-9-5-4-8-11(12)18-14-13(15(20)16(14)21)17-10-6-2-1-3-7-10/h1-9,17-19H
InChIKeyMTUDRPBFVNRFDO-UHFFFAOYSA-N
XLogP2.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione (CID 21015140) is 3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccccc2)c(Nc2ccccc2O)c1=O.
What is the InChIKey of 3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is MTUDRPBFVNRFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-12-9-5-4-8-11(12)18-14-13(15(20)16(14)21)17-10-6-2-1-3-7-10/h1-9,17-19H.
What are the key properties of 3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione?
3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 280.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-(2-hydroxyanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 21015140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).