4-acetamidobenzoic acid

C9H9NO3 — CID 19266

IUPAC4-acetamidobenzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyQCXJEYYXVJIFCE-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.34
Rot. Bonds2

About 4-acetamidobenzoic acid

4-acetamidobenzoic acid (PubChem CID 19266) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 4-acetamidobenzoic acid.

Molecular Properties

Compound Name4-acetamidobenzoic acid
PubChem CID19266
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name4-acetamidobenzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyQCXJEYYXVJIFCE-UHFFFAOYSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzoic acid?
The IUPAC name of 4-acetamidobenzoic acid (CID 19266) is 4-acetamidobenzoic acid.
What is the SMILES notation for 4-acetamidobenzoic acid?
The canonical SMILES for 4-acetamidobenzoic acid is CC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-acetamidobenzoic acid?
The InChIKey is QCXJEYYXVJIFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-acetamidobenzoic acid?
4-acetamidobenzoic acid has a molecular weight of 179.17 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzoic acid is sourced from PubChem (CID 19266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).