3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane

C12H13NO3 — CID 158558251

IUPAC3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane
SMILESC.Cc1ccc(Nc2c(O)c(=O)c2=O)cc1
InChIInChI=1S/C11H9NO3.CH4/c1-6-2-4-7(5-3-6)12-8-9(13)11(15)10(8)14;/h2-5,12-13H,1H3;1H4
InChIKeyHQOFLMBMTGGKLH-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.68
Rot. Bonds2

About 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane

3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane (PubChem CID 158558251) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane.

Molecular Properties

Compound Name3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane
PubChem CID158558251
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane
SMILESC.Cc1ccc(Nc2c(O)c(=O)c2=O)cc1
InChIInChI=1S/C11H9NO3.CH4/c1-6-2-4-7(5-3-6)12-8-9(13)11(15)10(8)14;/h2-5,12-13H,1H3;1H4
InChIKeyHQOFLMBMTGGKLH-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-(4-methylanilino)-5-(4-methylphenyl)iminocyclopent-3-ene-1,2-dione
CID 102476539
2,6-dichloro-4-methyl-N-(4-methylphenyl)aniline
CID 11369120
ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 126459405
methane;1-N-methyl-4-N-[4-[4-(4-methylanilino)anilino]phenyl]benzene-1,4-diamine
CID 143782226
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
3-(4-methylanilino)-2H-thiophen-5-one
CID 54440865
N-[4-[[4-(4-acetamidoanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 159166665
3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550232
3-amino-4-(4-methylanilino)phenol
CID 91593642
2-chloro-6-(4-methylanilino)phenol
CID 171920198
N,4-dimethylaniline;methane
CID 159702289
2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one
CID 658410

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane?
The IUPAC name of 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane (CID 158558251) is 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane.
What is the SMILES notation for 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane?
The canonical SMILES for 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane is C.Cc1ccc(Nc2c(O)c(=O)c2=O)cc1.
What is the InChIKey of 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane?
The InChIKey is HQOFLMBMTGGKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3.CH4/c1-6-2-4-7(5-3-6)12-8-9(13)11(15)10(8)14;/h2-5,12-13H,1H3;1H4.
What are the key properties of 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane?
3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane has a molecular weight of 219.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-methylanilino)cyclobut-3-ene-1,2-dione;methane is sourced from PubChem (CID 158558251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).