2-acetamido-5-bromobenzoic acid

C9H8BrNO3 — CID 520935

IUPAC2-acetamido-5-bromobenzoic acid
SMILESCC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H8BrNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyQVABAFHRLMDDLM-UHFFFAOYSA-N
MW258.07 g/mol
LogP2.11
Rot. Bonds2

About 2-acetamido-5-bromobenzoic acid

2-acetamido-5-bromobenzoic acid (PubChem CID 520935) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 2-acetamido-5-bromobenzoic acid.

Molecular Properties

Compound Name2-acetamido-5-bromobenzoic acid
PubChem CID520935
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name2-acetamido-5-bromobenzoic acid
SMILESCC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H8BrNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyQVABAFHRLMDDLM-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-bromobenzoic acid?
The IUPAC name of 2-acetamido-5-bromobenzoic acid (CID 520935) is 2-acetamido-5-bromobenzoic acid.
What is the SMILES notation for 2-acetamido-5-bromobenzoic acid?
The canonical SMILES for 2-acetamido-5-bromobenzoic acid is CC(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-acetamido-5-bromobenzoic acid?
The InChIKey is QVABAFHRLMDDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-5-bromobenzoic acid?
2-acetamido-5-bromobenzoic acid has a molecular weight of 258.07 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-bromobenzoic acid is sourced from PubChem (CID 520935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).