5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid

C12H14ClNO3 — CID 45126722

IUPAC5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-8(7-12(16)17)6-11(15)14-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyOOTCKPPXUFKZPO-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.78
Rot. Bonds5

About 5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid

5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 45126722) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
PubChem CID45126722
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-8(7-12(16)17)6-11(15)14-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyOOTCKPPXUFKZPO-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

5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751
5-(2-chloroanilino)-2-ethyl-3-methyl-5-oxopentanoic acid
CID 3152083
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555
3-amino-N-(2-chlorophenyl)-3-phenylpropanamide
CID 24695343
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 81264315
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
CID 126467976
3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid
CID 62966107

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid (CID 45126722) is 5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of 5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is OOTCKPPXUFKZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(7-12(16)17)6-11(15)14-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid?
5-(2-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-(2-chloroanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 45126722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).