3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione

C18H15N3O5 — CID 59068113

IUPAC3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESCc1cccc(C)c1Nc1c(Nc2ccc([N+](=O)[O-])cc2O)c(=O)c1=O
InChIInChI=1S/C18H15N3O5/c1-9-4-3-5-10(2)14(9)20-16-15(17(23)18(16)24)19-12-7-6-11(21(25)26)8-13(12)22/h3-8,19-20,22H,1-2H3
InChIKeyDCUPJZBQRTZAJY-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.00
Rot. Bonds5

About 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione

3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione (PubChem CID 59068113) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
PubChem CID59068113
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESCc1cccc(C)c1Nc1c(Nc2ccc([N+](=O)[O-])cc2O)c(=O)c1=O
InChIInChI=1S/C18H15N3O5/c1-9-4-3-5-10(2)14(9)20-16-15(17(23)18(16)24)19-12-7-6-11(21(25)26)8-13(12)22/h3-8,19-20,22H,1-2H3
InChIKeyDCUPJZBQRTZAJY-UHFFFAOYSA-N
XLogP3.00
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 22238504
2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
CID 66256865
2-(2-amino-5-nitroanilino)-5-methylphenol;cobalt
CID 175409061
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
(2-hydroxy-4-nitrophenyl)cyanamide
CID 107857211
3-chloro-N-(2-hydroxy-4-nitrophenyl)-2-methylbenzamide
CID 107745088
N-(2-hydroxy-4-nitrophenyl)-2-(3-methylphenyl)acetamide
CID 107745566
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630
N-(2-hydroxy-5-nitrophenyl)-2,3-dimethylbenzamide
CID 103863236
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
2-(2,6-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 30706268

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione (CID 59068113) is 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione is Cc1cccc(C)c1Nc1c(Nc2ccc([N+](=O)[O-])cc2O)c(=O)c1=O.
What is the InChIKey of 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is DCUPJZBQRTZAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-9-4-3-5-10(2)14(9)20-16-15(17(23)18(16)24)19-12-7-6-11(21(25)26)8-13(12)22/h3-8,19-20,22H,1-2H3.
What are the key properties of 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 353.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59068113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).