2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid

C10H10N2O6 — CID 43472842

IUPAC2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
SMILESCC(Oc1ccc([N+](=O)[O-])cc1C(=O)O)C(N)=O
InChIInChI=1S/C10H10N2O6/c1-5(9(11)13)18-8-3-2-6(12(16)17)4-7(8)10(14)15/h2-5H,1H3,(H2,11,13)(H,14,15)
InChIKeyOLFRXKFNGPPLLZ-UHFFFAOYSA-N
MW254.20 g/mol
LogP0.55
Rot. Bonds5

About 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid

2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid (PubChem CID 43472842) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
PubChem CID43472842
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
SMILESCC(Oc1ccc([N+](=O)[O-])cc1C(=O)O)C(N)=O
InChIInChI=1S/C10H10N2O6/c1-5(9(11)13)18-8-3-2-6(12(16)17)4-7(8)10(14)15/h2-5H,1H3,(H2,11,13)(H,14,15)
InChIKeyOLFRXKFNGPPLLZ-UHFFFAOYSA-N
XLogP0.55
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-fluoro-4-nitrophenoxy)propanamide
CID 61034848
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
2-[4-(2-cyano-4-nitrophenoxy)phenoxy]propanamide
CID 133330266
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
CID 43184670
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid?
The IUPAC name of 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid (CID 43472842) is 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid.
What is the SMILES notation for 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid?
The canonical SMILES for 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid is CC(Oc1ccc([N+](=O)[O-])cc1C(=O)O)C(N)=O.
What is the InChIKey of 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid?
The InChIKey is OLFRXKFNGPPLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-5(9(11)13)18-8-3-2-6(12(16)17)4-7(8)10(14)15/h2-5H,1H3,(H2,11,13)(H,14,15).
What are the key properties of 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid?
2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid has a molecular weight of 254.20 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid is sourced from PubChem (CID 43472842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).