methyl 3-amino-2,6-dichloro-4-methylbenzoate

C9H9Cl2NO2 — CID 58277770

IUPACmethyl 3-amino-2,6-dichloro-4-methylbenzoate
SMILESCOC(=O)c1c(Cl)cc(C)c(N)c1Cl
InChIInChI=1S/C9H9Cl2NO2/c1-4-3-5(10)6(9(13)14-2)7(11)8(4)12/h3H,12H2,1-2H3
InChIKeyWAVVTPLXXQXABG-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.67
Rot. Bonds1

About methyl 3-amino-2,6-dichloro-4-methylbenzoate

methyl 3-amino-2,6-dichloro-4-methylbenzoate (PubChem CID 58277770) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is methyl 3-amino-2,6-dichloro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2,6-dichloro-4-methylbenzoate
PubChem CID58277770
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Namemethyl 3-amino-2,6-dichloro-4-methylbenzoate
SMILESCOC(=O)c1c(Cl)cc(C)c(N)c1Cl
InChIInChI=1S/C9H9Cl2NO2/c1-4-3-5(10)6(9(13)14-2)7(11)8(4)12/h3H,12H2,1-2H3
InChIKeyWAVVTPLXXQXABG-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2,6-dichloro-4-methylbenzoate 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 2-amino-6-bromo-3,5-dimethylbenzoate
CID 102741946
methyl 6-amino-2,3-dichlorobenzoate;hydrochloride
CID 70564288
methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737
methyl 2-amino-6-fluoro-5-methoxy-3-methylbenzoate
CID 102741920
methyl 2-amino-6-bromo-5-methoxy-3-methylbenzoate
CID 151904268
methyl 3-amino-2-chloro-5-methylpyridine-4-carboxylate;hydrochloride
CID 130229255
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate
CID 160953630
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
CID 130486593

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2,6-dichloro-4-methylbenzoate?
The IUPAC name of methyl 3-amino-2,6-dichloro-4-methylbenzoate (CID 58277770) is methyl 3-amino-2,6-dichloro-4-methylbenzoate.
What is the SMILES notation for methyl 3-amino-2,6-dichloro-4-methylbenzoate?
The canonical SMILES for methyl 3-amino-2,6-dichloro-4-methylbenzoate is COC(=O)c1c(Cl)cc(C)c(N)c1Cl.
What is the InChIKey of methyl 3-amino-2,6-dichloro-4-methylbenzoate?
The InChIKey is WAVVTPLXXQXABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c1-4-3-5(10)6(9(13)14-2)7(11)8(4)12/h3H,12H2,1-2H3.
What are the key properties of methyl 3-amino-2,6-dichloro-4-methylbenzoate?
methyl 3-amino-2,6-dichloro-4-methylbenzoate has a molecular weight of 234.08 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2,6-dichloro-4-methylbenzoate is sourced from PubChem (CID 58277770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).