methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate

C14H11Cl3N2O2 — CID 107196135

IUPACmethyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl3N2O2/c1-21-14(20)8-5-7(18)6-11(17)12(8)19-13-9(15)3-2-4-10(13)16/h2-6,19H,18H2,1H3
InChIKeyDQCLNYGMNVEFAG-UHFFFAOYSA-N
MW345.61 g/mol
LogP4.76
Rot. Bonds3

About methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate

methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate (PubChem CID 107196135) has the molecular formula C14H11Cl3N2O2 and a molecular weight of 345.61 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
PubChem CID107196135
Molecular FormulaC14H11Cl3N2O2
Molecular Weight345.61 g/mol
Exact Mass343.99
IUPAC Namemethyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl3N2O2/c1-21-14(20)8-5-7(18)6-11(17)12(8)19-13-9(15)3-2-4-10(13)16/h2-6,19H,18H2,1H3
InChIKeyDQCLNYGMNVEFAG-UHFFFAOYSA-N
XLogP4.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(2-fluoro-6-methylanilino)benzoate
CID 107196864
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
CID 107193190
methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
CID 107192840
methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
CID 107194293
methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate
CID 107193292
5-amino-3-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 107193367
methyl 5-amino-3-chloro-2-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoate
CID 107196244
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 4-(2,6-dichloroanilino)-5-methylthiophene-3-carboxylate
CID 56999266
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate (CID 107196135) is methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate is COC(=O)c1cc(N)cc(Cl)c1Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate?
The InChIKey is DQCLNYGMNVEFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O2/c1-21-14(20)8-5-7(18)6-11(17)12(8)19-13-9(15)3-2-4-10(13)16/h2-6,19H,18H2,1H3.
What are the key properties of methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate?
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate has a molecular weight of 345.61 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate is sourced from PubChem (CID 107196135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).