methyl 4-(acetamidomethyl)-3-bromobenzoate

C11H12BrNO3 — CID 91662080

IUPACmethyl 4-(acetamidomethyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(CNC(C)=O)c(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-7(14)13-6-9-4-3-8(5-10(9)12)11(15)16-2/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyBYQPREITIKMJJR-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.87
Rot. Bonds3

About methyl 4-(acetamidomethyl)-3-bromobenzoate

methyl 4-(acetamidomethyl)-3-bromobenzoate (PubChem CID 91662080) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is methyl 4-(acetamidomethyl)-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-(acetamidomethyl)-3-bromobenzoate
PubChem CID91662080
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Namemethyl 4-(acetamidomethyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(CNC(C)=O)c(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-7(14)13-6-9-4-3-8(5-10(9)12)11(15)16-2/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyBYQPREITIKMJJR-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate
CID 4626285
3-bromobenzyl N-benzoylglycinate
CID 733925
Methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate
CID 47131795
2-[(4-Methylbenzyl)amino]-2-oxoethyl 4-bromobenzoate
CID 2428771
2-(Benzylamino)-2-oxoethyl 2-bromobenzoate
CID 1648597
Ethyl 4-{[(4-bromobenzyl)amino]methyl}benzoate
CID 3471036
Methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate
CID 11328960
Methyl 4-(acetamidomethyl)benzoate
CID 15550681
Methyl 4-((2-chloropropanamido)methyl)benzoate
CID 42920711
Methyl 4-(2-acetylaminoethyl)benzoate
CID 16217974
Methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661

Frequently Asked Questions

What is the IUPAC name of methyl 4-(acetamidomethyl)-3-bromobenzoate?
The IUPAC name of methyl 4-(acetamidomethyl)-3-bromobenzoate (CID 91662080) is methyl 4-(acetamidomethyl)-3-bromobenzoate.
What is the SMILES notation for methyl 4-(acetamidomethyl)-3-bromobenzoate?
The canonical SMILES for methyl 4-(acetamidomethyl)-3-bromobenzoate is COC(=O)c1ccc(CNC(C)=O)c(Br)c1.
What is the InChIKey of methyl 4-(acetamidomethyl)-3-bromobenzoate?
The InChIKey is BYQPREITIKMJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7(14)13-6-9-4-3-8(5-10(9)12)11(15)16-2/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-(acetamidomethyl)-3-bromobenzoate?
methyl 4-(acetamidomethyl)-3-bromobenzoate has a molecular weight of 286.13 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acetamidomethyl)-3-bromobenzoate is sourced from PubChem (CID 91662080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).