2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid

C10H10ClNO4 — CID 82497514

IUPAC2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid
SMILESCOc1cc(C)c(NC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C10H10ClNO4/c1-5-3-8(16-2)6(11)4-7(5)12-9(13)10(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)
InChIKeyLLBKIIUZHPKSNJ-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.68
Rot. Bonds2

About 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid

2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid (PubChem CID 82497514) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid
PubChem CID82497514
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid
SMILESCOc1cc(C)c(NC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C10H10ClNO4/c1-5-3-8(16-2)6(11)4-7(5)12-9(13)10(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)
InChIKeyLLBKIIUZHPKSNJ-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylurea
CID 115168887
N-(5-chloro-4-methoxy-2-methylphenyl)-2-hydroxypropanamide
CID 115140378
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
3-amino-N-(5-chloro-4-methoxy-2-methylphenyl)propanamide
CID 82497353
1-amino-N-(5-chloro-4-methoxy-2-methylphenyl)cyclopropane-1-carboxamide
CID 115189599
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid
CID 82500008
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
CID 104727934
2-[4,5-dichloro-2-(oxaloamino)anilino]-2-oxoacetic acid
CID 15300494
2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
CID 15954879
4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991531

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid?
The IUPAC name of 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid (CID 82497514) is 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid is COc1cc(C)c(NC(=O)C(=O)O)cc1Cl.
What is the InChIKey of 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid?
The InChIKey is LLBKIIUZHPKSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-5-3-8(16-2)6(11)4-7(5)12-9(13)10(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid?
2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid has a molecular weight of 243.65 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid is sourced from PubChem (CID 82497514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).