methylamino 3,6-dichloro-2-methoxybenzoate

C9H9Cl2NO3 — CID 57140439

IUPACmethylamino 3,6-dichloro-2-methoxybenzoate
SMILESCNOC(=O)c1c(Cl)ccc(Cl)c1OC
InChIInChI=1S/C9H9Cl2NO3/c1-12-15-9(13)7-5(10)3-4-6(11)8(7)14-2/h3-4,12H,1-2H3
InChIKeyHCEXVUOJFIOMPV-UHFFFAOYSA-N
MW250.08 g/mol
LogP2.29
Rot. Bonds3

About methylamino 3,6-dichloro-2-methoxybenzoate

methylamino 3,6-dichloro-2-methoxybenzoate (PubChem CID 57140439) has the molecular formula C9H9Cl2NO3 and a molecular weight of 250.08 g/mol. Its IUPAC name is methylamino 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Namemethylamino 3,6-dichloro-2-methoxybenzoate
PubChem CID57140439
Molecular FormulaC9H9Cl2NO3
Molecular Weight250.08 g/mol
Exact Mass249.00
IUPAC Namemethylamino 3,6-dichloro-2-methoxybenzoate
SMILESCNOC(=O)c1c(Cl)ccc(Cl)c1OC
InChIInChI=1S/C9H9Cl2NO3/c1-12-15-9(13)7-5(10)3-4-6(11)8(7)14-2/h3-4,12H,1-2H3
InChIKeyHCEXVUOJFIOMPV-UHFFFAOYSA-N
XLogP2.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylamino 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of methylamino 3,6-dichloro-2-methoxybenzoate (CID 57140439) is methylamino 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for methylamino 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for methylamino 3,6-dichloro-2-methoxybenzoate is CNOC(=O)c1c(Cl)ccc(Cl)c1OC.
What is the InChIKey of methylamino 3,6-dichloro-2-methoxybenzoate?
The InChIKey is HCEXVUOJFIOMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO3/c1-12-15-9(13)7-5(10)3-4-6(11)8(7)14-2/h3-4,12H,1-2H3.
What are the key properties of methylamino 3,6-dichloro-2-methoxybenzoate?
methylamino 3,6-dichloro-2-methoxybenzoate has a molecular weight of 250.08 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 57140439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).