3-[(3-bromofuran-2-yl)methylamino]propanoic acid

C8H10BrNO3 — CID 106885107

IUPAC3-[(3-bromofuran-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1occc1Br
InChIInChI=1S/C8H10BrNO3/c9-6-2-4-13-7(6)5-10-3-1-8(11)12/h2,4,10H,1,3,5H2,(H,11,12)
InChIKeyIDRJECFXZLGXMR-UHFFFAOYSA-N
MW248.08 g/mol
LogP1.61
Rot. Bonds5

About 3-[(3-bromofuran-2-yl)methylamino]propanoic acid

3-[(3-bromofuran-2-yl)methylamino]propanoic acid (PubChem CID 106885107) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is 3-[(3-bromofuran-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromofuran-2-yl)methylamino]propanoic acid
PubChem CID106885107
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Name3-[(3-bromofuran-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1occc1Br
InChIInChI=1S/C8H10BrNO3/c9-6-2-4-13-7(6)5-10-3-1-8(11)12/h2,4,10H,1,3,5H2,(H,11,12)
InChIKeyIDRJECFXZLGXMR-UHFFFAOYSA-N
XLogP1.61
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromofuran-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-bromofuran-2-yl)methylamino]propanoic acid (CID 106885107) is 3-[(3-bromofuran-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromofuran-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromofuran-2-yl)methylamino]propanoic acid is O=C(O)CCNCc1occc1Br.
What is the InChIKey of 3-[(3-bromofuran-2-yl)methylamino]propanoic acid?
The InChIKey is IDRJECFXZLGXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c9-6-2-4-13-7(6)5-10-3-1-8(11)12/h2,4,10H,1,3,5H2,(H,11,12).
What are the key properties of 3-[(3-bromofuran-2-yl)methylamino]propanoic acid?
3-[(3-bromofuran-2-yl)methylamino]propanoic acid has a molecular weight of 248.08 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromofuran-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 106885107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).