methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate

C9H8BrCl2NO3 — CID 141460551

IUPACmethyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate
SMILESCOC(=O)c1c(CN(Cl)Cl)ccc(O)c1Br
InChIInChI=1S/C9H8BrCl2NO3/c1-16-9(15)7-5(4-13(11)12)2-3-6(14)8(7)10/h2-3,14H,4H2,1H3
InChIKeyIRHVBNYBUUEUJG-UHFFFAOYSA-N
MW328.98 g/mol
LogP3.05
Rot. Bonds3

About methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate

methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate (PubChem CID 141460551) has the molecular formula C9H8BrCl2NO3 and a molecular weight of 328.98 g/mol. Its IUPAC name is methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate
PubChem CID141460551
Molecular FormulaC9H8BrCl2NO3
Molecular Weight328.98 g/mol
Exact Mass326.91
IUPAC Namemethyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate
SMILESCOC(=O)c1c(CN(Cl)Cl)ccc(O)c1Br
InChIInChI=1S/C9H8BrCl2NO3/c1-16-9(15)7-5(4-13(11)12)2-3-6(14)8(7)10/h2-3,14H,4H2,1H3
InChIKeyIRHVBNYBUUEUJG-UHFFFAOYSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.98
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
CID 171018787
methyl 6-bromo-3-hydroxy-2-methylbenzoate
CID 77058981
methyl 2-cyano-3-hydroxy-6-(hydroxymethyl)benzoate
CID 131531958
methyl 2-cyano-3-ethyl-6-hydroxybenzoate
CID 131598909
methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate
CID 170987173
methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate
CID 23147058
methyl 2-[(2-hydroxyphenyl)methyl]naphthalene-1-carboxylate
CID 15483504
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
dimethyl 3-hydroxy-6-trimethylsilylbenzene-1,2-dicarboxylate
CID 71658314
methyl 2-[(dimethylamino)methyl]-6-methoxybenzoate
CID 23258118
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate?
The IUPAC name of methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate (CID 141460551) is methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate.
What is the SMILES notation for methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate?
The canonical SMILES for methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate is COC(=O)c1c(CN(Cl)Cl)ccc(O)c1Br.
What is the InChIKey of methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate?
The InChIKey is IRHVBNYBUUEUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2NO3/c1-16-9(15)7-5(4-13(11)12)2-3-6(14)8(7)10/h2-3,14H,4H2,1H3.
What are the key properties of methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate?
methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate has a molecular weight of 328.98 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate is sourced from PubChem (CID 141460551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).