methyl 5-bromo-2-(methylamino)benzoate

C9H10BrNO2 — CID 13097903

IUPACmethyl 5-bromo-2-(methylamino)benzoate
SMILESCNc1ccc(Br)cc1C(=O)OC
InChIInChI=1S/C9H10BrNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5,11H,1-2H3
InChIKeyTUQRZARLAYWDBD-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.28
Rot. Bonds2

About methyl 5-bromo-2-(methylamino)benzoate

methyl 5-bromo-2-(methylamino)benzoate (PubChem CID 13097903) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is methyl 5-bromo-2-(methylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(methylamino)benzoate
PubChem CID13097903
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Namemethyl 5-bromo-2-(methylamino)benzoate
SMILESCNc1ccc(Br)cc1C(=O)OC
InChIInChI=1S/C9H10BrNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5,11H,1-2H3
InChIKeyTUQRZARLAYWDBD-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(methylamino)benzoate?
The IUPAC name of methyl 5-bromo-2-(methylamino)benzoate (CID 13097903) is methyl 5-bromo-2-(methylamino)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(methylamino)benzoate?
The canonical SMILES for methyl 5-bromo-2-(methylamino)benzoate is CNc1ccc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-(methylamino)benzoate?
The InChIKey is TUQRZARLAYWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5,11H,1-2H3.
What are the key properties of methyl 5-bromo-2-(methylamino)benzoate?
methyl 5-bromo-2-(methylamino)benzoate has a molecular weight of 244.09 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(methylamino)benzoate is sourced from PubChem (CID 13097903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).