3-(diacetylamino)-5-ethynylbenzoic acid

C13H11NO4 — CID 156684997

IUPAC3-(diacetylamino)-5-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)cc(N(C(C)=O)C(C)=O)c1
InChIInChI=1S/C13H11NO4/c1-4-10-5-11(13(17)18)7-12(6-10)14(8(2)15)9(3)16/h1,5-7H,2-3H3,(H,17,18)
InChIKeyOEZGXBBBWJSKAE-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.27
Rot. Bonds2

About 3-(diacetylamino)-5-ethynylbenzoic acid

3-(diacetylamino)-5-ethynylbenzoic acid (PubChem CID 156684997) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-(diacetylamino)-5-ethynylbenzoic acid.

Molecular Properties

Compound Name3-(diacetylamino)-5-ethynylbenzoic acid
PubChem CID156684997
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3-(diacetylamino)-5-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)cc(N(C(C)=O)C(C)=O)c1
InChIInChI=1S/C13H11NO4/c1-4-10-5-11(13(17)18)7-12(6-10)14(8(2)15)9(3)16/h1,5-7H,2-3H3,(H,17,18)
InChIKeyOEZGXBBBWJSKAE-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diacetylamino)-5-ethynylbenzoic acid?
The IUPAC name of 3-(diacetylamino)-5-ethynylbenzoic acid (CID 156684997) is 3-(diacetylamino)-5-ethynylbenzoic acid.
What is the SMILES notation for 3-(diacetylamino)-5-ethynylbenzoic acid?
The canonical SMILES for 3-(diacetylamino)-5-ethynylbenzoic acid is C#Cc1cc(C(=O)O)cc(N(C(C)=O)C(C)=O)c1.
What is the InChIKey of 3-(diacetylamino)-5-ethynylbenzoic acid?
The InChIKey is OEZGXBBBWJSKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-4-10-5-11(13(17)18)7-12(6-10)14(8(2)15)9(3)16/h1,5-7H,2-3H3,(H,17,18).
What are the key properties of 3-(diacetylamino)-5-ethynylbenzoic acid?
3-(diacetylamino)-5-ethynylbenzoic acid has a molecular weight of 245.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diacetylamino)-5-ethynylbenzoic acid is sourced from PubChem (CID 156684997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).