4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid

C11H12N2O6 — CID 62899104

IUPAC4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
SMILESCCC(Oc1ccc(C(=O)O)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H12N2O6/c1-2-8(10(12)14)19-9-4-3-6(11(15)16)5-7(9)13(17)18/h3-5,8H,2H2,1H3,(H2,12,14)(H,15,16)
InChIKeyUJSVVAVZADRGJA-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.94
Rot. Bonds6

About 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid

4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid (PubChem CID 62899104) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
PubChem CID62899104
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
SMILESCCC(Oc1ccc(C(=O)O)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H12N2O6/c1-2-8(10(12)14)19-9-4-3-6(11(15)16)5-7(9)13(17)18/h3-5,8H,2H2,1H3,(H2,12,14)(H,15,16)
InChIKeyUJSVVAVZADRGJA-UHFFFAOYSA-N
XLogP0.94
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.94
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-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
CID 62901529
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
2-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid?
The IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid (CID 62899104) is 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid.
What is the SMILES notation for 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid?
The canonical SMILES for 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid is CCC(Oc1ccc(C(=O)O)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid?
The InChIKey is UJSVVAVZADRGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-2-8(10(12)14)19-9-4-3-6(11(15)16)5-7(9)13(17)18/h3-5,8H,2H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid?
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid is sourced from PubChem (CID 62899104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).