2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione

C16H10N2O5 — CID 177429502

IUPAC2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione
SMILESO=C1C=C(Nc2cc([N+](=O)[O-])ccc2O)C(=O)c2ccccc21
InChIInChI=1S/C16H10N2O5/c19-14-6-5-9(18(22)23)7-12(14)17-13-8-15(20)10-3-1-2-4-11(10)16(13)21/h1-8,17,19H
InChIKeyZHIRXFWAKLGXTH-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.68
Rot. Bonds3

About 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione

2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione (PubChem CID 177429502) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione
PubChem CID177429502
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione
SMILESO=C1C=C(Nc2cc([N+](=O)[O-])ccc2O)C(=O)c2ccccc21
InChIInChI=1S/C16H10N2O5/c19-14-6-5-9(18(22)23)7-12(14)17-13-8-15(20)10-3-1-2-4-11(10)16(13)21/h1-8,17,19H
InChIKeyZHIRXFWAKLGXTH-UHFFFAOYSA-N
XLogP2.68
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione 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

1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
1,1-difluoro-N-(2-hydroxy-5-nitrophenyl)methanesulfonamide
CID 107745986
2-(2-hydroxy-5-nitroanilino)ethenyl-triphenylphosphanium
CID 85384001
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
2-(3-nitrophenyl)naphthalene-1,4-dione
CID 125480138
2-(4-nitroanilino)phenol
CID 14224817
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
3-amino-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 107744574
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate
CID 135622865
2-(2-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 103602366

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione (CID 177429502) is 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione is O=C1C=C(Nc2cc([N+](=O)[O-])ccc2O)C(=O)c2ccccc21.
What is the InChIKey of 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione?
The InChIKey is ZHIRXFWAKLGXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-14-6-5-9(18(22)23)7-12(14)17-13-8-15(20)10-3-1-2-4-11(10)16(13)21/h1-8,17,19H.
What are the key properties of 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione?
2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione has a molecular weight of 310.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione is sourced from PubChem (CID 177429502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).