3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide

C11H12N2O6 — CID 171869098

IUPAC3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide
SMILESCC(=O)c1ccc(C(O)C(O)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c1-5(14)6-2-3-7(8(4-6)13(18)19)9(15)10(16)11(12)17/h2-4,9-10,15-16H,1H3,(H2,12,17)
InChIKeyFNRMMEZQDHJECZ-UHFFFAOYSA-N
MW268.23 g/mol
LogP-0.32
Rot. Bonds5

About 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide

3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide (PubChem CID 171869098) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide
PubChem CID171869098
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide
SMILESCC(=O)c1ccc(C(O)C(O)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c1-5(14)6-2-3-7(8(4-6)13(18)19)9(15)10(16)11(12)17/h2-4,9-10,15-16H,1H3,(H2,12,17)
InChIKeyFNRMMEZQDHJECZ-UHFFFAOYSA-N
XLogP-0.32
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-(4-formyl-2-nitrophenyl)-2,3-dihydroxypropanamide
CID 171868874
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
sodium 4-acetyl-2-nitrophenolate
CID 158587086
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
3-(5-fluoro-2-hydroxy-3-nitrophenyl)-2,3-dihydroxypropanamide
CID 171868869
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
(4-acetyl-2-nitrophenyl)arsonamidic acid
CID 154217190
1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 171006558
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide?
The IUPAC name of 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide (CID 171869098) is 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide.
What is the SMILES notation for 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide?
The canonical SMILES for 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide is CC(=O)c1ccc(C(O)C(O)C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide?
The InChIKey is FNRMMEZQDHJECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-5(14)6-2-3-7(8(4-6)13(18)19)9(15)10(16)11(12)17/h2-4,9-10,15-16H,1H3,(H2,12,17).
What are the key properties of 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide?
3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide has a molecular weight of 268.23 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide is sourced from PubChem (CID 171869098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).