5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid

C11H12N2O6 — CID 3546109

IUPAC5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H12N2O6/c14-9-5-4-7(13(18)19)6-8(9)12-10(15)2-1-3-11(16)17/h4-6,14H,1-3H2,(H,12,15)(H,16,17)
InChIKeyZZUDSUAHNMJDLR-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.49
Rot. Bonds6

About 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid

5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid (PubChem CID 3546109) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
PubChem CID3546109
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H12N2O6/c14-9-5-4-7(13(18)19)6-8(9)12-10(15)2-1-3-11(16)17/h4-6,14H,1-3H2,(H,12,15)(H,16,17)
InChIKeyZZUDSUAHNMJDLR-UHFFFAOYSA-N
XLogP1.49
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid 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

3-amino-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 107744574
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
N-(2-hydroxy-5-nitrophenyl)-3-(4-methylphenyl)propanamide
CID 17342552
2-cyclopropyl-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 113347528
N-(2-hydroxy-5-nitrophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 97065932
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
2-(4-chlorophenyl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4639208
5-amino-N-(2-hydroxy-4-nitrophenyl)pentanamide
CID 107744274
4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide
CID 108796760
N-(2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944777

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid (CID 3546109) is 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid?
The InChIKey is ZZUDSUAHNMJDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c14-9-5-4-7(13(18)19)6-8(9)12-10(15)2-1-3-11(16)17/h4-6,14H,1-3H2,(H,12,15)(H,16,17).
What are the key properties of 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid?
5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid has a molecular weight of 268.22 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 3546109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).