2-acetyloxy-5-pyridin-3-ylbenzoic acid

C14H11NO4 — CID 66990214

IUPAC2-acetyloxy-5-pyridin-3-ylbenzoic acid
SMILESCC(=O)Oc1ccc(-c2cccnc2)cc1C(=O)O
InChIInChI=1S/C14H11NO4/c1-9(16)19-13-5-4-10(7-12(13)14(17)18)11-3-2-6-15-8-11/h2-8H,1H3,(H,17,18)
InChIKeyWWEKBEBNVURULN-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.37
Rot. Bonds3

About 2-acetyloxy-5-pyridin-3-ylbenzoic acid

2-acetyloxy-5-pyridin-3-ylbenzoic acid (PubChem CID 66990214) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-acetyloxy-5-pyridin-3-ylbenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-pyridin-3-ylbenzoic acid
PubChem CID66990214
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name2-acetyloxy-5-pyridin-3-ylbenzoic acid
SMILESCC(=O)Oc1ccc(-c2cccnc2)cc1C(=O)O
InChIInChI=1S/C14H11NO4/c1-9(16)19-13-5-4-10(7-12(13)14(17)18)11-3-2-6-15-8-11/h2-8H,1H3,(H,17,18)
InChIKeyWWEKBEBNVURULN-UHFFFAOYSA-N
XLogP2.37
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-pyridin-3-ylbenzoic acid?
The IUPAC name of 2-acetyloxy-5-pyridin-3-ylbenzoic acid (CID 66990214) is 2-acetyloxy-5-pyridin-3-ylbenzoic acid.
What is the SMILES notation for 2-acetyloxy-5-pyridin-3-ylbenzoic acid?
The canonical SMILES for 2-acetyloxy-5-pyridin-3-ylbenzoic acid is CC(=O)Oc1ccc(-c2cccnc2)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-pyridin-3-ylbenzoic acid?
The InChIKey is WWEKBEBNVURULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-9(16)19-13-5-4-10(7-12(13)14(17)18)11-3-2-6-15-8-11/h2-8H,1H3,(H,17,18).
What are the key properties of 2-acetyloxy-5-pyridin-3-ylbenzoic acid?
2-acetyloxy-5-pyridin-3-ylbenzoic acid has a molecular weight of 257.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-pyridin-3-ylbenzoic acid is sourced from PubChem (CID 66990214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).