4-amino-2-(3-oxobutanoyloxy)benzoic acid

C11H11NO5 — CID 70599110

IUPAC4-amino-2-(3-oxobutanoyloxy)benzoic acid
SMILESCC(=O)CC(=O)Oc1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H11NO5/c1-6(13)4-10(14)17-9-5-7(12)2-3-8(9)11(15)16/h2-3,5H,4,12H2,1H3,(H,15,16)
InChIKeyJRBZUEGVJPHWBK-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.85
Rot. Bonds4

About 4-amino-2-(3-oxobutanoyloxy)benzoic acid

4-amino-2-(3-oxobutanoyloxy)benzoic acid (PubChem CID 70599110) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-amino-2-(3-oxobutanoyloxy)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(3-oxobutanoyloxy)benzoic acid
PubChem CID70599110
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4-amino-2-(3-oxobutanoyloxy)benzoic acid
SMILESCC(=O)CC(=O)Oc1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H11NO5/c1-6(13)4-10(14)17-9-5-7(12)2-3-8(9)11(15)16/h2-3,5H,4,12H2,1H3,(H,15,16)
InChIKeyJRBZUEGVJPHWBK-UHFFFAOYSA-N
XLogP0.85
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(4-amino-2-hydroxybenzoyl)oxybenzoic acid
CID 54364627
5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid
CID 137356946
2-(2-acetyloxybenzoyl)oxy-4-aminobenzoic acid
CID 22723938
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106448425
4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 106954921
2-acetyloxy-5-aminobenzoic acid
CID 13140652
4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735
4-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid
CID 11976848
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758
4-amino-2-(cyanomethoxy)benzoic acid
CID 106954874

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-oxobutanoyloxy)benzoic acid?
The IUPAC name of 4-amino-2-(3-oxobutanoyloxy)benzoic acid (CID 70599110) is 4-amino-2-(3-oxobutanoyloxy)benzoic acid.
What is the SMILES notation for 4-amino-2-(3-oxobutanoyloxy)benzoic acid?
The canonical SMILES for 4-amino-2-(3-oxobutanoyloxy)benzoic acid is CC(=O)CC(=O)Oc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(3-oxobutanoyloxy)benzoic acid?
The InChIKey is JRBZUEGVJPHWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-6(13)4-10(14)17-9-5-7(12)2-3-8(9)11(15)16/h2-3,5H,4,12H2,1H3,(H,15,16).
What are the key properties of 4-amino-2-(3-oxobutanoyloxy)benzoic acid?
4-amino-2-(3-oxobutanoyloxy)benzoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-oxobutanoyloxy)benzoic acid is sourced from PubChem (CID 70599110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).