4-(3,4-dichloroanilino)-4-oxobutanoic acid

C10H9Cl2NO3 — CID 675879

IUPAC4-(3,4-dichloroanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKeyWFQJCNSEYTZNFO-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.80
Rot. Bonds4

About 4-(3,4-dichloroanilino)-4-oxobutanoic acid

4-(3,4-dichloroanilino)-4-oxobutanoic acid (PubChem CID 675879) has the molecular formula C10H9Cl2NO3 and a molecular weight of 262.09 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)-4-oxobutanoic acid
PubChem CID675879
Molecular FormulaC10H9Cl2NO3
Molecular Weight262.09 g/mol
Exact Mass261.00
IUPAC Name4-(3,4-dichloroanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKeyWFQJCNSEYTZNFO-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dichloroanilino)-4-oxobutanoic acid (CID 675879) is 4-(3,4-dichloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dichloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dichloroanilino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichloroanilino)-4-oxobutanoic acid?
The InChIKey is WFQJCNSEYTZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 4-(3,4-dichloroanilino)-4-oxobutanoic acid?
4-(3,4-dichloroanilino)-4-oxobutanoic acid has a molecular weight of 262.09 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 675879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).