potassium 2-acetamido-4-bromobenzoate

C9H7BrKNO3 — CID 170782729

IUPACpotassium 2-acetamido-4-bromobenzoate
SMILESCC(=O)Nc1cc(Br)ccc1C(=O)[O-].[K+]
InChIInChI=1S/C9H8BrNO3.K/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14;/h2-4H,1H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyDHONUSKIUCDNJI-UHFFFAOYSA-M
MW296.16 g/mol
LogP-2.22
Rot. Bonds2

About potassium 2-acetamido-4-bromobenzoate

potassium 2-acetamido-4-bromobenzoate (PubChem CID 170782729) has the molecular formula C9H7BrKNO3 and a molecular weight of 296.16 g/mol. Its IUPAC name is potassium 2-acetamido-4-bromobenzoate.

Molecular Properties

Compound Namepotassium 2-acetamido-4-bromobenzoate
PubChem CID170782729
Molecular FormulaC9H7BrKNO3
Molecular Weight296.16 g/mol
Exact Mass294.92
IUPAC Namepotassium 2-acetamido-4-bromobenzoate
SMILESCC(=O)Nc1cc(Br)ccc1C(=O)[O-].[K+]
InChIInChI=1S/C9H8BrNO3.K/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14;/h2-4H,1H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyDHONUSKIUCDNJI-UHFFFAOYSA-M
XLogP-2.22
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-4-sulfonatobenzoate
CID 7038920
2-acetamido-4-bromo-N-methyl-N-phenylbenzamide
CID 141352408
sodium 2-acetamidobenzoate
CID 23702638
N-[5-bromo-2-(dimethylamino)phenyl]acetamide
CID 60651446
potassium 5-bromo-2-chlorobenzoate
CID 23680159
N-(3-acetyl-5-bromo-2-hydroxyphenyl)acetamide
CID 175187814
N-(5-bromo-2-phenylphenyl)acetamide
CID 139240765
methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate
CID 126841119
2-amino-4-bromophenol;N-(5-bromo-2-hydroxyphenyl)acetamide
CID 121267638
5-acetamido-2-bromobenzoate
CID 7010421
2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
CID 60916925
4-bromo-2-(methylamino)benzoic acid
CID 13384102

Frequently Asked Questions

What is the IUPAC name of potassium 2-acetamido-4-bromobenzoate?
The IUPAC name of potassium 2-acetamido-4-bromobenzoate (CID 170782729) is potassium 2-acetamido-4-bromobenzoate.
What is the SMILES notation for potassium 2-acetamido-4-bromobenzoate?
The canonical SMILES for potassium 2-acetamido-4-bromobenzoate is CC(=O)Nc1cc(Br)ccc1C(=O)[O-].[K+].
What is the InChIKey of potassium 2-acetamido-4-bromobenzoate?
The InChIKey is DHONUSKIUCDNJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8BrNO3.K/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14;/h2-4H,1H3,(H,11,12)(H,13,14);/q;+1/p-1.
What are the key properties of potassium 2-acetamido-4-bromobenzoate?
potassium 2-acetamido-4-bromobenzoate has a molecular weight of 296.16 g/mol, XLogP of -2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-acetamido-4-bromobenzoate is sourced from PubChem (CID 170782729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).