3-(azidomethyl)benzamide

C8H8N4O — CID 61374948

IUPAC3-(azidomethyl)benzamide
SMILES[N-]=[N+]=NCc1cccc(C(N)=O)c1
InChIInChI=1S/C8H8N4O/c9-8(13)7-3-1-2-6(4-7)5-11-12-10/h1-4H,5H2,(H2,9,13)
InChIKeyHFTJXIZORPSUPW-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.60
Rot. Bonds3

About 3-(azidomethyl)benzamide

3-(azidomethyl)benzamide (PubChem CID 61374948) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 3-(azidomethyl)benzamide.

Molecular Properties

Compound Name3-(azidomethyl)benzamide
PubChem CID61374948
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name3-(azidomethyl)benzamide
SMILES[N-]=[N+]=NCc1cccc(C(N)=O)c1
InChIInChI=1S/C8H8N4O/c9-8(13)7-3-1-2-6(4-7)5-11-12-10/h1-4H,5H2,(H2,9,13)
InChIKeyHFTJXIZORPSUPW-UHFFFAOYSA-N
XLogP1.60
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone
CID 157481352
[3-(azidomethyl)phenyl]methanamine
CID 150198428
3-[[bis(dimethylamino)methylideneamino]methyl]benzamide;hydroiodide
CID 75493968
3-(sulfanylmethyl)benzamide
CID 118350806
2-[3-(azidomethyl)phenyl]ethanol
CID 117109153
3-(azidomethyl)-N'-hexanoylbenzohydrazide
CID 150083368
1-(azidomethyl)-3-methylbenzene
CID 2736816
3-(azidomethyl)-N-methylaniline
CID 150848183
3-[(dimethylamino)methyl]benzamide;hydrochloride
CID 68818367
5-(azidomethyl)benzene-1,3-dicarbonyl chloride
CID 91250095
3-benzylbenzamide;hydrochloride
CID 159409318
3-(2-methylpropyl)benzamide
CID 23130390

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)benzamide?
The IUPAC name of 3-(azidomethyl)benzamide (CID 61374948) is 3-(azidomethyl)benzamide.
What is the SMILES notation for 3-(azidomethyl)benzamide?
The canonical SMILES for 3-(azidomethyl)benzamide is [N-]=[N+]=NCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-(azidomethyl)benzamide?
The InChIKey is HFTJXIZORPSUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c9-8(13)7-3-1-2-6(4-7)5-11-12-10/h1-4H,5H2,(H2,9,13).
What are the key properties of 3-(azidomethyl)benzamide?
3-(azidomethyl)benzamide has a molecular weight of 176.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)benzamide is sourced from PubChem (CID 61374948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).