methyl 3-(2-bromopropanoylamino)benzoate

C11H12BrNO3 — CID 52984160

IUPACmethyl 3-(2-bromopropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Br)c1
InChIInChI=1S/C11H12BrNO3/c1-7(12)10(14)13-9-5-3-4-8(6-9)11(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyXOZSPDSUKPCRIF-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.20
Rot. Bonds3

About methyl 3-(2-bromopropanoylamino)benzoate

methyl 3-(2-bromopropanoylamino)benzoate (PubChem CID 52984160) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is methyl 3-(2-bromopropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-bromopropanoylamino)benzoate
PubChem CID52984160
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Namemethyl 3-(2-bromopropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Br)c1
InChIInChI=1S/C11H12BrNO3/c1-7(12)10(14)13-9-5-3-4-8(6-9)11(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyXOZSPDSUKPCRIF-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-(2-phenylpropanoylamino)benzoate
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methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-(2-cyclopropylpropanoylamino)benzoate
CID 79506267
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
CID 40880276
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548599
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromopropanoylamino)benzoate?
The IUPAC name of methyl 3-(2-bromopropanoylamino)benzoate (CID 52984160) is methyl 3-(2-bromopropanoylamino)benzoate.
What is the SMILES notation for methyl 3-(2-bromopropanoylamino)benzoate?
The canonical SMILES for methyl 3-(2-bromopropanoylamino)benzoate is COC(=O)c1cccc(NC(=O)C(C)Br)c1.
What is the InChIKey of methyl 3-(2-bromopropanoylamino)benzoate?
The InChIKey is XOZSPDSUKPCRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7(12)10(14)13-9-5-3-4-8(6-9)11(15)16-2/h3-7H,1-2H3,(H,13,14).
What are the key properties of methyl 3-(2-bromopropanoylamino)benzoate?
methyl 3-(2-bromopropanoylamino)benzoate has a molecular weight of 286.13 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromopropanoylamino)benzoate is sourced from PubChem (CID 52984160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).