methyl 2-[2-bromopropanoyl(methyl)amino]benzoate

C12H14BrNO3 — CID 11392410

IUPACmethyl 2-[2-bromopropanoyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)C(C)Br
InChIInChI=1S/C12H14BrNO3/c1-8(13)11(15)14(2)10-7-5-4-6-9(10)12(16)17-3/h4-8H,1-3H3
InChIKeyILQKFQOQCBECBK-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-[2-bromopropanoyl(methyl)amino]benzoate

methyl 2-[2-bromopropanoyl(methyl)amino]benzoate (PubChem CID 11392410) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl 2-[2-bromopropanoyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-bromopropanoyl(methyl)amino]benzoate
PubChem CID11392410
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl 2-[2-bromopropanoyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)C(C)Br
InChIInChI=1S/C12H14BrNO3/c1-8(13)11(15)14(2)10-7-5-4-6-9(10)12(16)17-3/h4-8H,1-3H3
InChIKeyILQKFQOQCBECBK-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromopropanoyl(methyl)amino]benzoate?
The IUPAC name of methyl 2-[2-bromopropanoyl(methyl)amino]benzoate (CID 11392410) is methyl 2-[2-bromopropanoyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 2-[2-bromopropanoyl(methyl)amino]benzoate?
The canonical SMILES for methyl 2-[2-bromopropanoyl(methyl)amino]benzoate is COC(=O)c1ccccc1N(C)C(=O)C(C)Br.
What is the InChIKey of methyl 2-[2-bromopropanoyl(methyl)amino]benzoate?
The InChIKey is ILQKFQOQCBECBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(13)11(15)14(2)10-7-5-4-6-9(10)12(16)17-3/h4-8H,1-3H3.
What are the key properties of methyl 2-[2-bromopropanoyl(methyl)amino]benzoate?
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate has a molecular weight of 300.15 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromopropanoyl(methyl)amino]benzoate is sourced from PubChem (CID 11392410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).