2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid

C11H9Cl2NO4 — CID 152540759

IUPAC2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid
SMILESO=CCC(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H9Cl2NO4/c12-7-2-1-6(5-8(7)13)10(16)14-9(3-4-15)11(17)18/h1-2,4-5,9H,3H2,(H,14,16)(H,17,18)
InChIKeyYLMOOKSPPGZMTQ-UHFFFAOYSA-N
MW290.10 g/mol
LogP1.77
Rot. Bonds5

About 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid

2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 152540759) has the molecular formula C11H9Cl2NO4 and a molecular weight of 290.10 g/mol. Its IUPAC name is 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid
PubChem CID152540759
Molecular FormulaC11H9Cl2NO4
Molecular Weight290.10 g/mol
Exact Mass288.99
IUPAC Name2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid
SMILESO=CCC(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H9Cl2NO4/c12-7-2-1-6(5-8(7)13)10(16)14-9(3-4-15)11(17)18/h1-2,4-5,9H,3H2,(H,14,16)(H,17,18)
InChIKeyYLMOOKSPPGZMTQ-UHFFFAOYSA-N
XLogP1.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid (CID 152540759) is 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid is O=CCC(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is YLMOOKSPPGZMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO4/c12-7-2-1-6(5-8(7)13)10(16)14-9(3-4-15)11(17)18/h1-2,4-5,9H,3H2,(H,14,16)(H,17,18).
What are the key properties of 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid?
2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 290.10 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 152540759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).