3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid

C11H12N2O7 — CID 170824911

IUPAC3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid
SMILESCC(=O)Nc1ccc(C(O)C(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-5(14)12-7-3-2-6(4-8(7)13(19)20)9(15)10(16)11(17)18/h2-4,9-10,15-16H,1H3,(H,12,14)(H,17,18)
InChIKeyHYFQCNALLCNCTG-UHFFFAOYSA-N
MW284.22 g/mol
LogP0.03
Rot. Bonds5

About 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid

3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170824911) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid
PubChem CID170824911
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid
SMILESCC(=O)Nc1ccc(C(O)C(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-5(14)12-7-3-2-6(4-8(7)13(19)20)9(15)10(16)11(17)18/h2-4,9-10,15-16H,1H3,(H,12,14)(H,17,18)
InChIKeyHYFQCNALLCNCTG-UHFFFAOYSA-N
XLogP0.03
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 50.03
H-Bond Donors ≤ 54
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 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic 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

N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
CID 170826976
2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid
CID 170824666
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
CID 170828659
4-acetamido-3-nitro-N,N-diphenylbenzamide
CID 596922
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
3-(4-acetamido-3-nitrophenyl)prop-2-enamide
CID 169482609
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid (CID 170824911) is 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid is CC(=O)Nc1ccc(C(O)C(O)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is HYFQCNALLCNCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7/c1-5(14)12-7-3-2-6(4-8(7)13(19)20)9(15)10(16)11(17)18/h2-4,9-10,15-16H,1H3,(H,12,14)(H,17,18).
What are the key properties of 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid?
3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 284.22 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).