2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid

C13H13Cl2NO4 — CID 146153202

IUPAC2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid
SMILESCCC(=O)CC(NC(=O)c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2NO4/c1-2-7(17)6-10(13(19)20)16-12(18)8-4-3-5-9(14)11(8)15/h3-5,10H,2,6H2,1H3,(H,16,18)(H,19,20)
InChIKeyHCQWNCCDKVOLIH-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.55
Rot. Bonds6

About 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid

2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid (PubChem CID 146153202) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid.

Molecular Properties

Compound Name2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid
PubChem CID146153202
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid
SMILESCCC(=O)CC(NC(=O)c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2NO4/c1-2-7(17)6-10(13(19)20)16-12(18)8-4-3-5-9(14)11(8)15/h3-5,10H,2,6H2,1H3,(H,16,18)(H,19,20)
InChIKeyHCQWNCCDKVOLIH-UHFFFAOYSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145041
2,3-dichloro-N-ethylbenzamide;methane
CID 158305709
2-[(2-chlorobenzoyl)amino]-3-ethoxypropanoic acid
CID 70817327
2,3-dichloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19415098
3-[2-[(2,3-dichlorobenzoyl)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 119228702
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
5-[(2,3-dichlorobenzoyl)amino]hexanoic acid
CID 82854179
3-cyclopropyl-3-[(2,3-dichlorobenzoyl)amino]propanoic acid
CID 81362646
2,3-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 114177852
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
2-[[(2,3-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 65218826

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid?
The IUPAC name of 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid (CID 146153202) is 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid.
What is the SMILES notation for 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid?
The canonical SMILES for 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid is CCC(=O)CC(NC(=O)c1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid?
The InChIKey is HCQWNCCDKVOLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-2-7(17)6-10(13(19)20)16-12(18)8-4-3-5-9(14)11(8)15/h3-5,10H,2,6H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid?
2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid has a molecular weight of 318.16 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichlorobenzoyl)amino]-4-oxohexanoic acid is sourced from PubChem (CID 146153202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).