2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid

C11H12ClNO4 — CID 82500008

IUPAC2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid
SMILESCOc1cc(C)c(Cl)c(C)c1NC(=O)C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-5-4-7(17-3)9(6(2)8(5)12)13-10(14)11(15)16/h4H,1-3H3,(H,13,14)(H,15,16)
InChIKeyRERVSDDSGACFMM-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.99
Rot. Bonds2

About 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid

2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid (PubChem CID 82500008) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid
PubChem CID82500008
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid
SMILESCOc1cc(C)c(Cl)c(C)c1NC(=O)C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-5-4-7(17-3)9(6(2)8(5)12)13-10(14)11(15)16/h4H,1-3H3,(H,13,14)(H,15,16)
InChIKeyRERVSDDSGACFMM-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.99
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

2-amino-N-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanamide
CID 115152223
2-(2,4-dimethoxy-6-methylanilino)-2-oxoacetic acid
CID 115141187
2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid
CID 82497514
2-oxo-2-(2,4,6-trimethoxyanilino)acetic acid
CID 82499633
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid
CID 82292853
2-(3-chloro-6-methoxy-2,4-dimethylanilino)-N,N-dimethylacetamide
CID 96679162
N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)-N-methylmethanediamine
CID 115226535
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(methylamino)acetic acid
CID 82483238
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-oxoacetamide
CID 116924450
3-chloro-6-methoxy-N',2,4-trimethylbenzohydrazide
CID 116846890
3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid
CID 98033447
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanehydrazide
CID 116843880

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid?
The IUPAC name of 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid (CID 82500008) is 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid is COc1cc(C)c(Cl)c(C)c1NC(=O)C(=O)O.
What is the InChIKey of 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid?
The InChIKey is RERVSDDSGACFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-5-4-7(17-3)9(6(2)8(5)12)13-10(14)11(15)16/h4H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid?
2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid has a molecular weight of 257.67 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid is sourced from PubChem (CID 82500008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).