2-acetamidobenzoic acid

C9H9NO3 — CID 6971

IUPAC2-acetamidobenzoic acid
SMILESCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyQSACCXVHEVWNMX-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.34
Rot. Bonds2

About 2-acetamidobenzoic acid

2-acetamidobenzoic acid (PubChem CID 6971) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-acetamidobenzoic acid.

Molecular Properties

Compound Name2-acetamidobenzoic acid
PubChem CID6971
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-acetamidobenzoic acid
SMILESCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyQSACCXVHEVWNMX-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 2-acetamidobenzoic acid?
The IUPAC name of 2-acetamidobenzoic acid (CID 6971) is 2-acetamidobenzoic acid.
What is the SMILES notation for 2-acetamidobenzoic acid?
The canonical SMILES for 2-acetamidobenzoic acid is CC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-acetamidobenzoic acid?
The InChIKey is QSACCXVHEVWNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-acetamidobenzoic acid?
2-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 2-acetamidobenzoic acid is sourced from PubChem (CID 6971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).