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

C11H12Cl2N2O3 — CID 881207

IUPAC5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid
SMILESNc1c(Cl)cc(NC(=O)CCCC(=O)O)cc1Cl
InChIInChI=1S/C11H12Cl2N2O3/c12-7-4-6(5-8(13)11(7)14)15-9(16)2-1-3-10(17)18/h4-5H,1-3,14H2,(H,15,16)(H,17,18)
InChIKeyAVBWWNNKDXSVKH-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.77
Rot. Bonds5

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

5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid (PubChem CID 881207) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is 5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid
PubChem CID881207
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Name5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid
SMILESNc1c(Cl)cc(NC(=O)CCCC(=O)O)cc1Cl
InChIInChI=1S/C11H12Cl2N2O3/c12-7-4-6(5-8(13)11(7)14)15-9(16)2-1-3-10(17)18/h4-5H,1-3,14H2,(H,15,16)(H,17,18)
InChIKeyAVBWWNNKDXSVKH-UHFFFAOYSA-N
XLogP2.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
N-[4-(4-amino-3,5-dichloroanilino)-4-oxobutyl]-4-fluorobenzamide
CID 60572410
N-(4-amino-3,5-dichlorophenyl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 18208015
5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116698761
N-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxybutanamide
CID 107681679
4-bromo-N-(3,4,5-trichlorophenyl)butanamide
CID 71446010
tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate
CID 51266128
N-(4-amino-3,5-dichlorophenyl)-2-(2-chlorophenyl)acetamide
CID 46665625
5-[3-(carbamoylamino)anilino]-5-oxopentanoic acid
CID 54868224
5-(4-methoxy-3,5-dimethylanilino)-5-oxopentanoic acid
CID 115163818
4-(4-acetyl-2-methoxyphenoxy)-N-(4-amino-3,5-dichlorophenyl)butanamide
CID 55789835
6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
CID 116698763

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid (CID 881207) is 5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid is Nc1c(Cl)cc(NC(=O)CCCC(=O)O)cc1Cl.
What is the InChIKey of 5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid?
The InChIKey is AVBWWNNKDXSVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c12-7-4-6(5-8(13)11(7)14)15-9(16)2-1-3-10(17)18/h4-5H,1-3,14H2,(H,15,16)(H,17,18).
What are the key properties of 5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid?
5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid has a molecular weight of 291.13 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 881207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).