methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate

C12H14BrNO3 — CID 116860631

IUPACmethyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate
SMILESCOC(=O)C(NC(C)=O)c1cc(Br)ccc1C
InChIInChI=1S/C12H14BrNO3/c1-7-4-5-9(13)6-10(7)11(12(16)17-3)14-8(2)15/h4-6,11H,1-3H3,(H,14,15)
InChIKeyXGUHUJCYASEWGZ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.11
Rot. Bonds3

About methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate

methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate (PubChem CID 116860631) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate
PubChem CID116860631
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate
SMILESCOC(=O)C(NC(C)=O)c1cc(Br)ccc1C
InChIInChI=1S/C12H14BrNO3/c1-7-4-5-9(13)6-10(7)11(12(16)17-3)14-8(2)15/h4-6,11H,1-3H3,(H,14,15)
InChIKeyXGUHUJCYASEWGZ-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(5-bromo-2-methylphenyl)-2-(methylamino)acetate
CID 116857044
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
(5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate
CID 159737409
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
CID 116940603
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
CID 68628751
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116944322
5-amino-5-(5-bromo-2-methylphenyl)pentan-2-one
CID 116940760
2-acetamido-2-(4-bromo-2-fluorophenyl)acetic acid
CID 63701357
2-(5-bromo-2-methylphenyl)-2-chloroacetic acid
CID 83554540

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate?
The IUPAC name of methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate (CID 116860631) is methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate.
What is the SMILES notation for methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate?
The canonical SMILES for methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate is COC(=O)C(NC(C)=O)c1cc(Br)ccc1C.
What is the InChIKey of methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate?
The InChIKey is XGUHUJCYASEWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7-4-5-9(13)6-10(7)11(12(16)17-3)14-8(2)15/h4-6,11H,1-3H3,(H,14,15).
What are the key properties of methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate?
methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate has a molecular weight of 300.15 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate is sourced from PubChem (CID 116860631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).