3-(5-bromopentanoylamino)benzoic acid

C12H14BrNO3 — CID 107908251

IUPAC3-(5-bromopentanoylamino)benzoic acid
SMILESO=C(CCCCBr)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c13-7-2-1-6-11(15)14-10-5-3-4-9(8-10)12(16)17/h3-5,8H,1-2,6-7H2,(H,14,15)(H,16,17)
InChIKeyNRPHEDZUMVWLIZ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.89
Rot. Bonds6

About 3-(5-bromopentanoylamino)benzoic acid

3-(5-bromopentanoylamino)benzoic acid (PubChem CID 107908251) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(5-bromopentanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(5-bromopentanoylamino)benzoic acid
PubChem CID107908251
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(5-bromopentanoylamino)benzoic acid
SMILESO=C(CCCCBr)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c13-7-2-1-6-11(15)14-10-5-3-4-9(8-10)12(16)17/h3-5,8H,1-2,6-7H2,(H,14,15)(H,16,17)
InChIKeyNRPHEDZUMVWLIZ-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
7-bromo-N-phenylheptanamide
CID 11266084
3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
CID 175899905
5-bromo-N-[3-[(2-methoxyacetyl)amino]phenyl]pentanamide
CID 107908815
5-bromo-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 114014794
5-bromo-N-[3-(sulfamoylamino)phenyl]pentanamide
CID 107908922
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
3-(hex-4-ynoylamino)benzoic acid
CID 2168045
3-(3-ethoxypropanoylamino)benzoic acid
CID 55023446

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopentanoylamino)benzoic acid?
The IUPAC name of 3-(5-bromopentanoylamino)benzoic acid (CID 107908251) is 3-(5-bromopentanoylamino)benzoic acid.
What is the SMILES notation for 3-(5-bromopentanoylamino)benzoic acid?
The canonical SMILES for 3-(5-bromopentanoylamino)benzoic acid is O=C(CCCCBr)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-bromopentanoylamino)benzoic acid?
The InChIKey is NRPHEDZUMVWLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-7-2-1-6-11(15)14-10-5-3-4-9(8-10)12(16)17/h3-5,8H,1-2,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-(5-bromopentanoylamino)benzoic acid?
3-(5-bromopentanoylamino)benzoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopentanoylamino)benzoic acid is sourced from PubChem (CID 107908251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).