4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid

C10H9Cl2NO3 — CID 83553255

IUPAC4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl2NO3/c11-5-1-2-6(8(12)3-5)7(10(13)16)4-9(14)15/h1-3,7H,4H2,(H2,13,16)(H,14,15)
InChIKeyQMGNTJQZTUVCKD-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.04
Rot. Bonds4

About 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid

4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid (PubChem CID 83553255) has the molecular formula C10H9Cl2NO3 and a molecular weight of 262.09 g/mol. Its IUPAC name is 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid
PubChem CID83553255
Molecular FormulaC10H9Cl2NO3
Molecular Weight262.09 g/mol
Exact Mass261.00
IUPAC Name4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl2NO3/c11-5-1-2-6(8(12)3-5)7(10(13)16)4-9(14)15/h1-3,7H,4H2,(H2,13,16)(H,14,15)
InChIKeyQMGNTJQZTUVCKD-UHFFFAOYSA-N
XLogP2.04
TPSA80.39 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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid (CID 83553255) is 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid is NC(=O)C(CC(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid?
The InChIKey is QMGNTJQZTUVCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3/c11-5-1-2-6(8(12)3-5)7(10(13)16)4-9(14)15/h1-3,7H,4H2,(H2,13,16)(H,14,15).
What are the key properties of 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid?
4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid has a molecular weight of 262.09 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 83553255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).