methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate

C11H12BrNO3 — CID 58009722

IUPACmethyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)CBr)c1
InChIInChI=1S/C11H12BrNO3/c1-16-11(15)9-4-2-3-8(5-9)7-13-10(14)6-12/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyJWTWAXSMRVRJAW-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.48
Rot. Bonds4

About methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate

methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate (PubChem CID 58009722) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
PubChem CID58009722
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Namemethyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)CBr)c1
InChIInChI=1S/C11H12BrNO3/c1-16-11(15)9-4-2-3-8(5-9)7-13-10(14)6-12/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyJWTWAXSMRVRJAW-UHFFFAOYSA-N
XLogP1.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.48
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

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CID 20717921
methyl 3-[(4-methylpentanoylamino)methyl]benzoate
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2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
2-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107216595
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-propylbenzoate
CID 12861009
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064737
methyl 3-[[(6-bromo-2-oxo-1H-quinoline-4-carbonyl)amino]methyl]benzoate
CID 166490177
methyl 3-[(methyldiazenyl)methyl]benzoate
CID 123355935
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate (CID 58009722) is methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate is COC(=O)c1cccc(CNC(=O)CBr)c1.
What is the InChIKey of methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate?
The InChIKey is JWTWAXSMRVRJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-16-11(15)9-4-2-3-8(5-9)7-13-10(14)6-12/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate?
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate has a molecular weight of 286.13 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate is sourced from PubChem (CID 58009722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).