3-acetamido-2-acetyloxy-5-fluorobenzoic acid

C11H10FNO5 — CID 121377018

IUPAC3-acetamido-2-acetyloxy-5-fluorobenzoic acid
SMILESCC(=O)Nc1cc(F)cc(C(=O)O)c1OC(C)=O
InChIInChI=1S/C11H10FNO5/c1-5(14)13-9-4-7(12)3-8(11(16)17)10(9)18-6(2)15/h3-4H,1-2H3,(H,13,14)(H,16,17)
InChIKeyAFCRFZWGSBJWMT-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.41
Rot. Bonds3

About 3-acetamido-2-acetyloxy-5-fluorobenzoic acid

3-acetamido-2-acetyloxy-5-fluorobenzoic acid (PubChem CID 121377018) has the molecular formula C11H10FNO5 and a molecular weight of 255.20 g/mol. Its IUPAC name is 3-acetamido-2-acetyloxy-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-acetamido-2-acetyloxy-5-fluorobenzoic acid
PubChem CID121377018
Molecular FormulaC11H10FNO5
Molecular Weight255.20 g/mol
Exact Mass255.05
IUPAC Name3-acetamido-2-acetyloxy-5-fluorobenzoic acid
SMILESCC(=O)Nc1cc(F)cc(C(=O)O)c1OC(C)=O
InChIInChI=1S/C11H10FNO5/c1-5(14)13-9-4-7(12)3-8(11(16)17)10(9)18-6(2)15/h3-4H,1-2H3,(H,13,14)(H,16,17)
InChIKeyAFCRFZWGSBJWMT-UHFFFAOYSA-N
XLogP1.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-3,5-dimethylbenzoic acid
CID 50883231
2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid
CID 50882921
(5,7-diacetamido-2-methylquinolin-8-yl) acetate
CID 10805264
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
2-acetyloxy-4-fluorobenzoic acid
CID 15902067
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
(2-acetamido-4-fluorophenyl)boronic acid
CID 67417206
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
5-fluoro-3-iodo-2-propan-2-yloxybenzoic acid
CID 100582842
2,5-diacetyloxy-3-formylbenzoic acid
CID 166732059

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-acetyloxy-5-fluorobenzoic acid?
The IUPAC name of 3-acetamido-2-acetyloxy-5-fluorobenzoic acid (CID 121377018) is 3-acetamido-2-acetyloxy-5-fluorobenzoic acid.
What is the SMILES notation for 3-acetamido-2-acetyloxy-5-fluorobenzoic acid?
The canonical SMILES for 3-acetamido-2-acetyloxy-5-fluorobenzoic acid is CC(=O)Nc1cc(F)cc(C(=O)O)c1OC(C)=O.
What is the InChIKey of 3-acetamido-2-acetyloxy-5-fluorobenzoic acid?
The InChIKey is AFCRFZWGSBJWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO5/c1-5(14)13-9-4-7(12)3-8(11(16)17)10(9)18-6(2)15/h3-4H,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 3-acetamido-2-acetyloxy-5-fluorobenzoic acid?
3-acetamido-2-acetyloxy-5-fluorobenzoic acid has a molecular weight of 255.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-acetyloxy-5-fluorobenzoic acid is sourced from PubChem (CID 121377018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).