methyl 4-amino-3-bromo-5-methylbenzoate

C9H10BrNO2 — CID 7084546

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

About methyl 4-amino-3-bromo-5-methylbenzoate

methyl 4-amino-3-bromo-5-methylbenzoate (PubChem CID 7084546) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is methyl 4-amino-3-bromo-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-bromo-5-methylbenzoate
PubChem CID7084546
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Namemethyl 4-amino-3-bromo-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(N)c(Br)c1
InChIInChI=1S/C9H10BrNO2/c1-5-3-6(9(12)13-2)4-7(10)8(5)11/h3-4H,11H2,1-2H3
InChIKeyWJMQXQGSWCVNHQ-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 4-amino-3-bromo-5-methylbenzoate?
The IUPAC name of methyl 4-amino-3-bromo-5-methylbenzoate (CID 7084546) is methyl 4-amino-3-bromo-5-methylbenzoate.
What is the SMILES notation for methyl 4-amino-3-bromo-5-methylbenzoate?
The canonical SMILES for methyl 4-amino-3-bromo-5-methylbenzoate is COC(=O)c1cc(C)c(N)c(Br)c1.
What is the InChIKey of methyl 4-amino-3-bromo-5-methylbenzoate?
The InChIKey is WJMQXQGSWCVNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-5-3-6(9(12)13-2)4-7(10)8(5)11/h3-4H,11H2,1-2H3.
What are the key properties of methyl 4-amino-3-bromo-5-methylbenzoate?
methyl 4-amino-3-bromo-5-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 4-amino-3-bromo-5-methylbenzoate is sourced from PubChem (CID 7084546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).