methyl 3-amino-5-bromo-2-methylbenzoate

C9H10BrNO2 — CID 24729181

IUPACmethyl 3-amino-5-bromo-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C9H10BrNO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,11H2,1-2H3
InChIKeyNMLOSXSDLWFBKT-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.13
Rot. Bonds1

About methyl 3-amino-5-bromo-2-methylbenzoate

methyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 24729181) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is methyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID24729181
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Namemethyl 3-amino-5-bromo-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C9H10BrNO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,11H2,1-2H3
InChIKeyNMLOSXSDLWFBKT-UHFFFAOYSA-N
XLogP2.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of methyl 3-amino-5-bromo-2-methylbenzoate (CID 24729181) is methyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for methyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for methyl 3-amino-5-bromo-2-methylbenzoate is COC(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of methyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is NMLOSXSDLWFBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,11H2,1-2H3.
What are the key properties of methyl 3-amino-5-bromo-2-methylbenzoate?
methyl 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 244.09 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 24729181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).