methyl 3-amino-4-bromobenzoate

C8H8BrNO2 — CID 3928639

IUPACmethyl 3-amino-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKeyGPMSTDWXXKAKCT-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.82
Rot. Bonds1

About methyl 3-amino-4-bromobenzoate

methyl 3-amino-4-bromobenzoate (PubChem CID 3928639) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is methyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-bromobenzoate
PubChem CID3928639
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Namemethyl 3-amino-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKeyGPMSTDWXXKAKCT-UHFFFAOYSA-N
XLogP1.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.82
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-4-bromobenzoate?
The IUPAC name of methyl 3-amino-4-bromobenzoate (CID 3928639) is methyl 3-amino-4-bromobenzoate.
What is the SMILES notation for methyl 3-amino-4-bromobenzoate?
The canonical SMILES for methyl 3-amino-4-bromobenzoate is COC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of methyl 3-amino-4-bromobenzoate?
The InChIKey is GPMSTDWXXKAKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3.
What are the key properties of methyl 3-amino-4-bromobenzoate?
methyl 3-amino-4-bromobenzoate has a molecular weight of 230.06 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 3928639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).