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

C12H10N2O6 — CID 22238504

IUPAC3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc([N+](=O)[O-])cc2O)c(=O)c1=O
InChIInChI=1S/C12H10N2O6/c1-2-20-12-9(10(16)11(12)17)13-7-4-3-6(14(18)19)5-8(7)15/h3-5,13,15H,2H2,1H3
InChIKeyGNXAZMGYPSTBHJ-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.04
Rot. Bonds5

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

3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione (PubChem CID 22238504) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is 3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
PubChem CID22238504
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Name3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc([N+](=O)[O-])cc2O)c(=O)c1=O
InChIInChI=1S/C12H10N2O6/c1-2-20-12-9(10(16)11(12)17)13-7-4-3-6(14(18)19)5-8(7)15/h3-5,13,15H,2H2,1H3
InChIKeyGNXAZMGYPSTBHJ-UHFFFAOYSA-N
XLogP1.04
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
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-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 46845356
3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 59068113
3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 46868409
2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile
CID 11118724
2-ethyl-5-nitrophenol
CID 18980077
3,5-dichloro-N-(2-chloro-4-nitrophenyl)-4-ethoxybenzamide
CID 2977495
(2-hydroxy-4-nitrophenyl)cyanamide
CID 107857211
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate
CID 107746041
1-(2-ethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 21184795
(2S)-2-amino-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 107744397
(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 52904928

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione (CID 22238504) is 3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione is CCOc1c(Nc2ccc([N+](=O)[O-])cc2O)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is GNXAZMGYPSTBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c1-2-20-12-9(10(16)11(12)17)13-7-4-3-6(14(18)19)5-8(7)15/h3-5,13,15H,2H2,1H3.
What are the key properties of 3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 278.22 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22238504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).