5-bromo-2-(pentanoylamino)benzoic acid

C12H14BrNO3 — CID 2282660

IUPAC5-bromo-2-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-2-3-4-11(15)14-10-6-5-8(13)7-9(10)12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyIUDXQIDQHRQBLF-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.28
Rot. Bonds5

About 5-bromo-2-(pentanoylamino)benzoic acid

5-bromo-2-(pentanoylamino)benzoic acid (PubChem CID 2282660) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 5-bromo-2-(pentanoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(pentanoylamino)benzoic acid
PubChem CID2282660
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name5-bromo-2-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-2-3-4-11(15)14-10-6-5-8(13)7-9(10)12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyIUDXQIDQHRQBLF-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(pentanoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(pentanoylamino)benzoic acid (CID 2282660) is 5-bromo-2-(pentanoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(pentanoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(pentanoylamino)benzoic acid is CCCCC(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(pentanoylamino)benzoic acid?
The InChIKey is IUDXQIDQHRQBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-3-4-11(15)14-10-6-5-8(13)7-9(10)12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-bromo-2-(pentanoylamino)benzoic acid?
5-bromo-2-(pentanoylamino)benzoic acid has a molecular weight of 300.15 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(pentanoylamino)benzoic acid is sourced from PubChem (CID 2282660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).