5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one

C14H16N2O5 — CID 12982333

IUPAC5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one
SMILESCC(C)(C)C1(O)C=C(Nc2ccccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C14H16N2O5/c1-13(2,3)14(18)8-10(12(17)21-14)15-9-6-4-5-7-11(9)16(19)20/h4-8,15,18H,1-3H3
InChIKeyDVIFHPIZWXYWKK-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.18
Rot. Bonds3

About 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one

5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one (PubChem CID 12982333) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one.

Molecular Properties

Compound Name5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one
PubChem CID12982333
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one
SMILESCC(C)(C)C1(O)C=C(Nc2ccccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C14H16N2O5/c1-13(2,3)14(18)8-10(12(17)21-14)15-9-6-4-5-7-11(9)16(19)20/h4-8,15,18H,1-3H3
InChIKeyDVIFHPIZWXYWKK-UHFFFAOYSA-N
XLogP2.18
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
CID 164794986
4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843404
1-chloro-2-(2-nitrophenyl)hydrazine
CID 88943642
2-methyl-N-(2-nitrophenyl)pyrazol-3-amine
CID 142742599
3-chloro-2,2-dimethyl-N-(2-nitrophenyl)propanamide
CID 63679610
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861
2-(2,5-dimethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 64980475
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
4-tert-butyl-2-[2-(2-nitrophenyl)hydrazinyl]phenol
CID 71446292

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one?
The IUPAC name of 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one (CID 12982333) is 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one.
What is the SMILES notation for 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one?
The canonical SMILES for 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one is CC(C)(C)C1(O)C=C(Nc2ccccc2[N+](=O)[O-])C(=O)O1.
What is the InChIKey of 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one?
The InChIKey is DVIFHPIZWXYWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-13(2,3)14(18)8-10(12(17)21-14)15-9-6-4-5-7-11(9)16(19)20/h4-8,15,18H,1-3H3.
What are the key properties of 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one?
5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one has a molecular weight of 292.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one is sourced from PubChem (CID 12982333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).