4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid

C12H15BrN2O4 — CID 174590788

IUPAC4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid
SMILES[H]/N=C(\CC(C)N(C)C(C)=O)c1cc(C(=O)O)oc1Br
InChIInChI=1S/C12H15BrN2O4/c1-6(15(3)7(2)16)4-9(14)8-5-10(12(17)18)19-11(8)13/h5-6,14H,4H2,1-3H3,(H,17,18)/b14-9+
InChIKeyFOVJPHSWPFMDHG-NTEUORMPSA-N
MW331.17 g/mol
LogP2.37
Rot. Bonds5

About 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid

4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid (PubChem CID 174590788) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid
PubChem CID174590788
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid
SMILES[H]/N=C(\CC(C)N(C)C(C)=O)c1cc(C(=O)O)oc1Br
InChIInChI=1S/C12H15BrN2O4/c1-6(15(3)7(2)16)4-9(14)8-5-10(12(17)18)19-11(8)13/h5-6,14H,4H2,1-3H3,(H,17,18)/b14-9+
InChIKeyFOVJPHSWPFMDHG-NTEUORMPSA-N
XLogP2.37
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid?
The IUPAC name of 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid (CID 174590788) is 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid.
What is the SMILES notation for 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid?
The canonical SMILES for 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid is [H]/N=C(\CC(C)N(C)C(C)=O)c1cc(C(=O)O)oc1Br.
What is the InChIKey of 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid?
The InChIKey is FOVJPHSWPFMDHG-NTEUORMPSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-6(15(3)7(2)16)4-9(14)8-5-10(12(17)18)19-11(8)13/h5-6,14H,4H2,1-3H3,(H,17,18)/b14-9+.
What are the key properties of 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid?
4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[acetyl(methyl)amino]butanimidoyl]-5-bromofuran-2-carboxylic acid is sourced from PubChem (CID 174590788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).