3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid

C10H9Cl2NO3 — CID 62231070

IUPAC3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
SMILESCc1ccc(Cl)c(NC(=O)CC(=O)O)c1Cl
InChIInChI=1S/C10H9Cl2NO3/c1-5-2-3-6(11)10(9(5)12)13-7(14)4-8(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyWNTSUAJIXYNHMP-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.72
Rot. Bonds3

About 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid

3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid (PubChem CID 62231070) has the molecular formula C10H9Cl2NO3 and a molecular weight of 262.09 g/mol. Its IUPAC name is 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
PubChem CID62231070
Molecular FormulaC10H9Cl2NO3
Molecular Weight262.09 g/mol
Exact Mass261.00
IUPAC Name3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
SMILESCc1ccc(Cl)c(NC(=O)CC(=O)O)c1Cl
InChIInChI=1S/C10H9Cl2NO3/c1-5-2-3-6(11)10(9(5)12)13-7(14)4-8(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyWNTSUAJIXYNHMP-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
CID 43529433
(3Z)-3-amino-N-(2,6-dichloro-3-methylphenyl)-3-hydroxyiminopropanamide
CID 43156022
2-(tert-butylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 27149947
2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263564
N-(2,6-dichloro-3-methylphenyl)-2-ethoxyacetamide
CID 64591166
2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61007558
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771647
5-bromo-N-(2,6-dichloro-3-methylphenyl)pentanamide
CID 107907179
2-azido-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 61373651
2-(butan-2-ylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 60646972
1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81157002
2-(azetidin-3-yl)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 64618728

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid (CID 62231070) is 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid is Cc1ccc(Cl)c(NC(=O)CC(=O)O)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid?
The InChIKey is WNTSUAJIXYNHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3/c1-5-2-3-6(11)10(9(5)12)13-7(14)4-8(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid?
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid has a molecular weight of 262.09 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62231070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).