3-(5-bromo-2-cyanoanilino)propanoic acid

C10H9BrN2O2 — CID 114900871

IUPAC3-(5-bromo-2-cyanoanilino)propanoic acid
SMILESN#Cc1ccc(Br)cc1NCCC(=O)O
InChIInChI=1S/C10H9BrN2O2/c11-8-2-1-7(6-12)9(5-8)13-4-3-10(14)15/h1-2,5,13H,3-4H2,(H,14,15)
InChIKeyCQSPLGOLCWSBJL-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.21
Rot. Bonds4

About 3-(5-bromo-2-cyanoanilino)propanoic acid

3-(5-bromo-2-cyanoanilino)propanoic acid (PubChem CID 114900871) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 3-(5-bromo-2-cyanoanilino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-cyanoanilino)propanoic acid
PubChem CID114900871
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name3-(5-bromo-2-cyanoanilino)propanoic acid
SMILESN#Cc1ccc(Br)cc1NCCC(=O)O
InChIInChI=1S/C10H9BrN2O2/c11-8-2-1-7(6-12)9(5-8)13-4-3-10(14)15/h1-2,5,13H,3-4H2,(H,14,15)
InChIKeyCQSPLGOLCWSBJL-UHFFFAOYSA-N
XLogP2.21
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
CID 114901041
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
CID 114002445
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107799746
2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
CID 107797867
3-(4-bromo-2-iodoanilino)propanoic acid
CID 131118680
2-(5-bromo-2-cyanoanilino)-N-carbamoylacetamide
CID 107798022
2-(5-bromo-2-cyanoanilino)-N-ethylacetamide
CID 114901468
4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
CID 122067629
2-(benzylamino)-4-bromobenzonitrile
CID 24903092

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-cyanoanilino)propanoic acid?
The IUPAC name of 3-(5-bromo-2-cyanoanilino)propanoic acid (CID 114900871) is 3-(5-bromo-2-cyanoanilino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-2-cyanoanilino)propanoic acid?
The canonical SMILES for 3-(5-bromo-2-cyanoanilino)propanoic acid is N#Cc1ccc(Br)cc1NCCC(=O)O.
What is the InChIKey of 3-(5-bromo-2-cyanoanilino)propanoic acid?
The InChIKey is CQSPLGOLCWSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c11-8-2-1-7(6-12)9(5-8)13-4-3-10(14)15/h1-2,5,13H,3-4H2,(H,14,15).
What are the key properties of 3-(5-bromo-2-cyanoanilino)propanoic acid?
3-(5-bromo-2-cyanoanilino)propanoic acid has a molecular weight of 269.10 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-cyanoanilino)propanoic acid is sourced from PubChem (CID 114900871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).