4-acetamidobenzoate

C9H8NO3- — CID 6918889

IUPAC4-acetamidobenzoate
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)/p-1
InChIKeyQCXJEYYXVJIFCE-UHFFFAOYSA-M
MW178.17 g/mol
LogP0.01
Rot. Bonds2

About 4-acetamidobenzoate

4-acetamidobenzoate (PubChem CID 6918889) has the molecular formula C9H8NO3- and a molecular weight of 178.17 g/mol. Its IUPAC name is 4-acetamidobenzoate.

Molecular Properties

Compound Name4-acetamidobenzoate
PubChem CID6918889
Molecular FormulaC9H8NO3-
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC Name4-acetamidobenzoate
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)/p-1
InChIKeyQCXJEYYXVJIFCE-UHFFFAOYSA-M
XLogP0.01
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzoate?
The IUPAC name of 4-acetamidobenzoate (CID 6918889) is 4-acetamidobenzoate.
What is the SMILES notation for 4-acetamidobenzoate?
The canonical SMILES for 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-acetamidobenzoate?
The InChIKey is QCXJEYYXVJIFCE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-acetamidobenzoate?
4-acetamidobenzoate has a molecular weight of 178.17 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzoate is sourced from PubChem (CID 6918889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).