2-(5-bromo-2-carbamoylanilino)butanoic acid

C11H13BrN2O3 — CID 114900890

IUPAC2-(5-bromo-2-carbamoylanilino)butanoic acid
SMILESCCC(Nc1cc(Br)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-2-8(11(16)17)14-9-5-6(12)3-4-7(9)10(13)15/h3-5,8,14H,2H2,1H3,(H2,13,15)(H,16,17)
InChIKeyXWNUXEARPGNMOT-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.82
Rot. Bonds5

About 2-(5-bromo-2-carbamoylanilino)butanoic acid

2-(5-bromo-2-carbamoylanilino)butanoic acid (PubChem CID 114900890) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-(5-bromo-2-carbamoylanilino)butanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-carbamoylanilino)butanoic acid
PubChem CID114900890
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name2-(5-bromo-2-carbamoylanilino)butanoic acid
SMILESCCC(Nc1cc(Br)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-2-8(11(16)17)14-9-5-6(12)3-4-7(9)10(13)15/h3-5,8,14H,2H2,1H3,(H2,13,15)(H,16,17)
InChIKeyXWNUXEARPGNMOT-UHFFFAOYSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-carbamoylanilino)butanoic acid?
The IUPAC name of 2-(5-bromo-2-carbamoylanilino)butanoic acid (CID 114900890) is 2-(5-bromo-2-carbamoylanilino)butanoic acid.
What is the SMILES notation for 2-(5-bromo-2-carbamoylanilino)butanoic acid?
The canonical SMILES for 2-(5-bromo-2-carbamoylanilino)butanoic acid is CCC(Nc1cc(Br)ccc1C(N)=O)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-carbamoylanilino)butanoic acid?
The InChIKey is XWNUXEARPGNMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-2-8(11(16)17)14-9-5-6(12)3-4-7(9)10(13)15/h3-5,8,14H,2H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 2-(5-bromo-2-carbamoylanilino)butanoic acid?
2-(5-bromo-2-carbamoylanilino)butanoic acid has a molecular weight of 301.14 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-carbamoylanilino)butanoic acid is sourced from PubChem (CID 114900890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).