4-(2-amino-1-bromo-2-oxoethyl)benzamide

C9H9BrN2O2 — CID 170359272

IUPAC4-(2-amino-1-bromo-2-oxoethyl)benzamide
SMILESNC(=O)c1ccc(C(Br)C(N)=O)cc1
InChIInChI=1S/C9H9BrN2O2/c10-7(9(12)14)5-1-3-6(4-2-5)8(11)13/h1-4,7H,(H2,11,13)(H2,12,14)
InChIKeyRLUXEOZXIYLXSZ-UHFFFAOYSA-N
MW257.09 g/mol
LogP0.71
Rot. Bonds3

About 4-(2-amino-1-bromo-2-oxoethyl)benzamide

4-(2-amino-1-bromo-2-oxoethyl)benzamide (PubChem CID 170359272) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 4-(2-amino-1-bromo-2-oxoethyl)benzamide.

Molecular Properties

Compound Name4-(2-amino-1-bromo-2-oxoethyl)benzamide
PubChem CID170359272
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name4-(2-amino-1-bromo-2-oxoethyl)benzamide
SMILESNC(=O)c1ccc(C(Br)C(N)=O)cc1
InChIInChI=1S/C9H9BrN2O2/c10-7(9(12)14)5-1-3-6(4-2-5)8(11)13/h1-4,7H,(H2,11,13)(H2,12,14)
InChIKeyRLUXEOZXIYLXSZ-UHFFFAOYSA-N
XLogP0.71
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo(hydroxy)methyl]benzamide
CID 142783477
4-(1-hydroxyethyl)benzamide
CID 22716490
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
4-(3-bromo-1,2-dihydroxypropyl)benzamide
CID 171860109
4-[(1S,2S)-1-amino-2-hydroxypropyl]benzamide
CID 130706174
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzamide
CID 131145263
4-(1-hydroxypropyl)benzamide
CID 118219631
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
4-(3-methylpentan-2-yl)benzamide
CID 126657369
3-amino-3-(4-carbamoylphenyl)propanoic acid
CID 84675902
4-(1-hydroxy-3-methylbutyl)benzamide
CID 118216553
4-[(1R)-1-acetamidoethyl]benzamide
CID 175730971

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-bromo-2-oxoethyl)benzamide?
The IUPAC name of 4-(2-amino-1-bromo-2-oxoethyl)benzamide (CID 170359272) is 4-(2-amino-1-bromo-2-oxoethyl)benzamide.
What is the SMILES notation for 4-(2-amino-1-bromo-2-oxoethyl)benzamide?
The canonical SMILES for 4-(2-amino-1-bromo-2-oxoethyl)benzamide is NC(=O)c1ccc(C(Br)C(N)=O)cc1.
What is the InChIKey of 4-(2-amino-1-bromo-2-oxoethyl)benzamide?
The InChIKey is RLUXEOZXIYLXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-7(9(12)14)5-1-3-6(4-2-5)8(11)13/h1-4,7H,(H2,11,13)(H2,12,14).
What are the key properties of 4-(2-amino-1-bromo-2-oxoethyl)benzamide?
4-(2-amino-1-bromo-2-oxoethyl)benzamide has a molecular weight of 257.09 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-bromo-2-oxoethyl)benzamide is sourced from PubChem (CID 170359272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).