2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid

C14H14BrNO4 — CID 120519719

IUPAC2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cc2cc(C)cc(Br)c2o1
InChIInChI=1S/C14H14BrNO4/c1-3-16(7-12(17)18)14(19)11-6-9-4-8(2)5-10(15)13(9)20-11/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyHPBCNGFTWOPMES-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.05
Rot. Bonds4

About 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid

2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid (PubChem CID 120519719) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid
PubChem CID120519719
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cc2cc(C)cc(Br)c2o1
InChIInChI=1S/C14H14BrNO4/c1-3-16(7-12(17)18)14(19)11-6-9-4-8(2)5-10(15)13(9)20-11/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyHPBCNGFTWOPMES-UHFFFAOYSA-N
XLogP3.05
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid?
The IUPAC name of 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid (CID 120519719) is 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1cc2cc(C)cc(Br)c2o1.
What is the InChIKey of 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid?
The InChIKey is HPBCNGFTWOPMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-3-16(7-12(17)18)14(19)11-6-9-4-8(2)5-10(15)13(9)20-11/h4-6H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid?
2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid has a molecular weight of 340.17 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid is sourced from PubChem (CID 120519719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).