5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid

C12H14ClNO3 — CID 62965895

IUPAC5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-8(6-12(16)17)5-11(15)14-10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJKNOMVMJVXZBJO-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.78
Rot. Bonds5

About 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid

5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62965895) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62965895
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-8(6-12(16)17)5-11(15)14-10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJKNOMVMJVXZBJO-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid
CID 66114783
(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
CID 122038165
5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62965409
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
2-[2-(3-chloroanilino)-2-oxoethyl]pentanoic acid
CID 112517515
4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid
CID 70509245
5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
CID 62965912
4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 3379410
(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 6936474
5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 81264315
2-[[3-(3-chloroanilino)-3-oxopropyl]-(2-methylpropyl)amino]acetic acid
CID 63065919
(3R)-3-methyl-5-oxo-5-(pyridin-3-ylamino)pentanoic acid
CID 7316708

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid (CID 62965895) is 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is JKNOMVMJVXZBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(6-12(16)17)5-11(15)14-10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid?
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).