4-(2-bromoanilino)-4-oxobutanoate

C10H9BrNO3- — CID 6935665

IUPAC4-(2-bromoanilino)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)Nc1ccccc1Br
InChIInChI=1S/C10H10BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1
InChIKeyVKQWIXDBLNALTB-UHFFFAOYSA-M
MW271.09 g/mol
LogP0.92
Rot. Bonds4

About 4-(2-bromoanilino)-4-oxobutanoate

4-(2-bromoanilino)-4-oxobutanoate (PubChem CID 6935665) has the molecular formula C10H9BrNO3- and a molecular weight of 271.09 g/mol. Its IUPAC name is 4-(2-bromoanilino)-4-oxobutanoate.

Molecular Properties

Compound Name4-(2-bromoanilino)-4-oxobutanoate
PubChem CID6935665
Molecular FormulaC10H9BrNO3-
Molecular Weight271.09 g/mol
Exact Mass269.98
IUPAC Name4-(2-bromoanilino)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)Nc1ccccc1Br
InChIInChI=1S/C10H10BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1
InChIKeyVKQWIXDBLNALTB-UHFFFAOYSA-M
XLogP0.92
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(2-hydroxyanilino)-4-oxobutanoate
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N-(2-bromophenyl)butanamide
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N'-(2-bromophenyl)-N-(2-methylphenyl)propanediamide
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[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-4-oxobutanoate?
The IUPAC name of 4-(2-bromoanilino)-4-oxobutanoate (CID 6935665) is 4-(2-bromoanilino)-4-oxobutanoate.
What is the SMILES notation for 4-(2-bromoanilino)-4-oxobutanoate?
The canonical SMILES for 4-(2-bromoanilino)-4-oxobutanoate is O=C([O-])CCC(=O)Nc1ccccc1Br.
What is the InChIKey of 4-(2-bromoanilino)-4-oxobutanoate?
The InChIKey is VKQWIXDBLNALTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1.
What are the key properties of 4-(2-bromoanilino)-4-oxobutanoate?
4-(2-bromoanilino)-4-oxobutanoate has a molecular weight of 271.09 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)-4-oxobutanoate is sourced from PubChem (CID 6935665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).