5-(3,4-dichloroanilino)-5-oxopentanoic acid

C11H11Cl2NO3 — CID 762583

IUPAC5-(3,4-dichloroanilino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c12-8-5-4-7(6-9(8)13)14-10(15)2-1-3-11(16)17/h4-6H,1-3H2,(H,14,15)(H,16,17)
InChIKeyIBDMYGUEQMQTEN-UHFFFAOYSA-N
MW276.12 g/mol
LogP3.19
Rot. Bonds5

About 5-(3,4-dichloroanilino)-5-oxopentanoic acid

5-(3,4-dichloroanilino)-5-oxopentanoic acid (PubChem CID 762583) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is 5-(3,4-dichloroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,4-dichloroanilino)-5-oxopentanoic acid
PubChem CID762583
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name5-(3,4-dichloroanilino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c12-8-5-4-7(6-9(8)13)14-10(15)2-1-3-11(16)17/h4-6H,1-3H2,(H,14,15)(H,16,17)
InChIKeyIBDMYGUEQMQTEN-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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5-(3,4-Dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
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N-(3,4-dichlorophenyl)butanamide
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3-(3,4-Dichloroanilino)butanoic acid
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CID 760948
(2E)-4-[(3,4-dichlorophenyl)amino]-4-oxobut-2-enoic acid
CID 729508
N-(3,4-dichlorophenyl)hexanamide
CID 17331
4-((3,4-Dichlorophenyl)amino)-4-oxobutanoic acid
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CID 1559451

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichloroanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(3,4-dichloroanilino)-5-oxopentanoic acid (CID 762583) is 5-(3,4-dichloroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,4-dichloroanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,4-dichloroanilino)-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichloroanilino)-5-oxopentanoic acid?
The InChIKey is IBDMYGUEQMQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c12-8-5-4-7(6-9(8)13)14-10(15)2-1-3-11(16)17/h4-6H,1-3H2,(H,14,15)(H,16,17).
What are the key properties of 5-(3,4-dichloroanilino)-5-oxopentanoic acid?
5-(3,4-dichloroanilino)-5-oxopentanoic acid has a molecular weight of 276.12 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichloroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 762583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).