methyl 3-amino-2-(2,6-dichloroanilino)benzoate

C14H12Cl2N2O2 — CID 115935177

IUPACmethyl 3-amino-2-(2,6-dichloroanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-20-14(19)8-4-2-7-11(17)12(8)18-13-9(15)5-3-6-10(13)16/h2-7,18H,17H2,1H3
InChIKeyQMCRDZHGORVYDR-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.11
Rot. Bonds3

About methyl 3-amino-2-(2,6-dichloroanilino)benzoate

methyl 3-amino-2-(2,6-dichloroanilino)benzoate (PubChem CID 115935177) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is methyl 3-amino-2-(2,6-dichloroanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2,6-dichloroanilino)benzoate
PubChem CID115935177
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Namemethyl 3-amino-2-(2,6-dichloroanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-20-14(19)8-4-2-7-11(17)12(8)18-13-9(15)5-3-6-10(13)16/h2-7,18H,17H2,1H3
InChIKeyQMCRDZHGORVYDR-UHFFFAOYSA-N
XLogP4.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-(2,6-dichloroanilino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725061
methyl 3-amino-2-(4-methoxyanilino)benzoate
CID 115933795
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-(4-methylsulfanylanilino)benzoate
CID 115933878
methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate
CID 112577790
methyl 4-(2,6-dichloroanilino)-5-methylthiophene-3-carboxylate
CID 56999266
methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578793
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
CID 115934435
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2,6-dichloroanilino)benzoate?
The IUPAC name of methyl 3-amino-2-(2,6-dichloroanilino)benzoate (CID 115935177) is methyl 3-amino-2-(2,6-dichloroanilino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2,6-dichloroanilino)benzoate?
The canonical SMILES for methyl 3-amino-2-(2,6-dichloroanilino)benzoate is COC(=O)c1cccc(N)c1Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 3-amino-2-(2,6-dichloroanilino)benzoate?
The InChIKey is QMCRDZHGORVYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-20-14(19)8-4-2-7-11(17)12(8)18-13-9(15)5-3-6-10(13)16/h2-7,18H,17H2,1H3.
What are the key properties of methyl 3-amino-2-(2,6-dichloroanilino)benzoate?
methyl 3-amino-2-(2,6-dichloroanilino)benzoate has a molecular weight of 311.17 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2,6-dichloroanilino)benzoate is sourced from PubChem (CID 115935177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).