1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone

C18H18BrN3O2 — CID 157481352

IUPAC1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(CBr)c1.CC(=O)c1cccc(CN=[N+]=[N-])c1
InChIInChI=1S/C9H9BrO.C9H9N3O/c1-7(11)9-4-2-3-8(5-9)6-10;1-7(13)9-4-2-3-8(5-9)6-11-12-10/h2-5H,6H2,1H3;2-5H,6H2,1H3
InChIKeyBWEUXZNLHLCOMI-UHFFFAOYSA-N
MW388.27 g/mol
LogP5.48
Rot. Bonds5

About 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone

1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone (PubChem CID 157481352) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone
PubChem CID157481352
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(CBr)c1.CC(=O)c1cccc(CN=[N+]=[N-])c1
InChIInChI=1S/C9H9BrO.C9H9N3O/c1-7(11)9-4-2-3-8(5-9)6-10;1-7(13)9-4-2-3-8(5-9)6-11-12-10/h2-5H,6H2,1H3;2-5H,6H2,1H3
InChIKeyBWEUXZNLHLCOMI-UHFFFAOYSA-N
XLogP5.48
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.27
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(azidomethyl)benzamide
CID 61374948
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
1-(azidomethyl)-3-methylbenzene
CID 2736816
3-(azidomethyl)-N'-hexanoylbenzohydrazide
CID 150083368
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
sodium 3-(bromomethyl)benzoate
CID 102001976
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
5-(azidomethyl)benzene-1,3-dicarbonyl chloride
CID 91250095
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
CID 135176722

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone (CID 157481352) is 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone is CC(=O)c1cccc(CBr)c1.CC(=O)c1cccc(CN=[N+]=[N-])c1.
What is the InChIKey of 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone?
The InChIKey is BWEUXZNLHLCOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.C9H9N3O/c1-7(11)9-4-2-3-8(5-9)6-10;1-7(13)9-4-2-3-8(5-9)6-11-12-10/h2-5H,6H2,1H3;2-5H,6H2,1H3.
What are the key properties of 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone?
1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone has a molecular weight of 388.27 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone is sourced from PubChem (CID 157481352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).