2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid

C12H13NO6 — CID 4635106

IUPAC2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid
SMILESCOC(=O)C(OC(C)=O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)
InChIKeyDWYLZBJDRMVVPU-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.74
Rot. Bonds4

About 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid

2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid (PubChem CID 4635106) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid.

Molecular Properties

Compound Name2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid
PubChem CID4635106
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid
SMILESCOC(=O)C(OC(C)=O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)
InChIKeyDWYLZBJDRMVVPU-UHFFFAOYSA-N
XLogP0.74
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid?
The IUPAC name of 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid (CID 4635106) is 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid.
What is the SMILES notation for 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid?
The canonical SMILES for 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid is COC(=O)C(OC(C)=O)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid?
The InChIKey is DWYLZBJDRMVVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid?
2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid is sourced from PubChem (CID 4635106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).