2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid

C11H14BrNO3 — CID 104654114

IUPAC2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)c1ccc(Br)o1
InChIInChI=1S/C11H14BrNO3/c1-3-6-13(7-11(14)15)8(2)9-4-5-10(12)16-9/h3-5,8H,1,6-7H2,2H3,(H,14,15)
InChIKeyWWXMIDCBTDRGQF-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.68
Rot. Bonds6

About 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid

2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid (PubChem CID 104654114) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid
PubChem CID104654114
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)c1ccc(Br)o1
InChIInChI=1S/C11H14BrNO3/c1-3-6-13(7-11(14)15)8(2)9-4-5-10(12)16-9/h3-5,8H,1,6-7H2,2H3,(H,14,15)
InChIKeyWWXMIDCBTDRGQF-UHFFFAOYSA-N
XLogP2.68
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid (CID 104654114) is 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(C)c1ccc(Br)o1.
What is the InChIKey of 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid?
The InChIKey is WWXMIDCBTDRGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-3-6-13(7-11(14)15)8(2)9-4-5-10(12)16-9/h3-5,8H,1,6-7H2,2H3,(H,14,15).
What are the key properties of 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid?
2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid has a molecular weight of 288.14 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 104654114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).