4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate

C11H8Br2NO3- — CID 4748169

IUPAC4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate
SMILESCC(=CC(=O)Nc1ccc(Br)cc1Br)C(=O)[O-]
InChIInChI=1S/C11H9Br2NO3/c1-6(11(16)17)4-10(15)14-9-3-2-7(12)5-8(9)13/h2-5H,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyAYJSSVHPRWMYKW-UHFFFAOYSA-M
MW362.00 g/mol
LogP1.85
Rot. Bonds3

About 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate

4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate (PubChem CID 4748169) has the molecular formula C11H8Br2NO3- and a molecular weight of 362.00 g/mol. Its IUPAC name is 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate
PubChem CID4748169
Molecular FormulaC11H8Br2NO3-
Molecular Weight362.00 g/mol
Exact Mass359.89
IUPAC Name4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate
SMILESCC(=CC(=O)Nc1ccc(Br)cc1Br)C(=O)[O-]
InChIInChI=1S/C11H9Br2NO3/c1-6(11(16)17)4-10(15)14-9-3-2-7(12)5-8(9)13/h2-5H,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyAYJSSVHPRWMYKW-UHFFFAOYSA-M
XLogP1.85
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.00
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate?
The IUPAC name of 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate (CID 4748169) is 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate is CC(=CC(=O)Nc1ccc(Br)cc1Br)C(=O)[O-].
What is the InChIKey of 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate?
The InChIKey is AYJSSVHPRWMYKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9Br2NO3/c1-6(11(16)17)4-10(15)14-9-3-2-7(12)5-8(9)13/h2-5H,1H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate?
4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate has a molecular weight of 362.00 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 4748169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).