sodium 4-acetamidobenzoate

C9H8NNaO3 — CID 23681162

IUPACsodium 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H9NO3.Na/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;/h2-5H,1H3,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyQCTHGBUDZUJILN-UHFFFAOYSA-M
MW201.16 g/mol
LogP-2.99
Rot. Bonds2

About sodium 4-acetamidobenzoate

sodium 4-acetamidobenzoate (PubChem CID 23681162) has the molecular formula C9H8NNaO3 and a molecular weight of 201.16 g/mol. Its IUPAC name is sodium 4-acetamidobenzoate.

Molecular Properties

Compound Namesodium 4-acetamidobenzoate
PubChem CID23681162
Molecular FormulaC9H8NNaO3
Molecular Weight201.16 g/mol
Exact Mass201.04
IUPAC Namesodium 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H9NO3.Na/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;/h2-5H,1H3,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyQCTHGBUDZUJILN-UHFFFAOYSA-M
XLogP-2.99
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 5-2.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 4-acetamidobenzoate?
The IUPAC name of sodium 4-acetamidobenzoate (CID 23681162) is sodium 4-acetamidobenzoate.
What is the SMILES notation for sodium 4-acetamidobenzoate?
The canonical SMILES for sodium 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-acetamidobenzoate?
The InChIKey is QCTHGBUDZUJILN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO3.Na/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;/h2-5H,1H3,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of sodium 4-acetamidobenzoate?
sodium 4-acetamidobenzoate has a molecular weight of 201.16 g/mol, XLogP of -2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-acetamidobenzoate is sourced from PubChem (CID 23681162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).