7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran

C9H8BrN3O — CID 22930437

IUPAC7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran
SMILES[N-]=[N+]=NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C9H8BrN3O/c10-8-3-6-1-2-14-9(6)7(4-8)5-12-13-11/h3-4H,1-2,5H2
InChIKeyVDOVVBKZFBZVRM-UHFFFAOYSA-N
MW254.09 g/mol
LogP3.19
Rot. Bonds2

About 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran

7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran (PubChem CID 22930437) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran
PubChem CID22930437
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran
SMILES[N-]=[N+]=NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C9H8BrN3O/c10-8-3-6-1-2-14-9(6)7(4-8)5-12-13-11/h3-4H,1-2,5H2
InChIKeyVDOVVBKZFBZVRM-UHFFFAOYSA-N
XLogP3.19
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine
CID 136716850
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
CID 113443048
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529509
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine
CID 106890755
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopropylpropan-1-amine
CID 113403380

Frequently Asked Questions

What is the IUPAC name of 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran (CID 22930437) is 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran is [N-]=[N+]=NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran?
The InChIKey is VDOVVBKZFBZVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O/c10-8-3-6-1-2-14-9(6)7(4-8)5-12-13-11/h3-4H,1-2,5H2.
What are the key properties of 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran?
7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran has a molecular weight of 254.09 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 22930437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).