3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

C11H9N5O — CID 57012708

IUPAC3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2=CC(CN=[N+]=[N-])ON2)c1
InChIInChI=1S/C11H9N5O/c12-6-8-2-1-3-9(4-8)11-5-10(17-15-11)7-14-16-13/h1-5,10,15H,7H2
InChIKeyKSJKESDDSAKWKB-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.11
Rot. Bonds3

About 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (PubChem CID 57012708) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
PubChem CID57012708
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2=CC(CN=[N+]=[N-])ON2)c1
InChIInChI=1S/C11H9N5O/c12-6-8-2-1-3-9(4-8)11-5-10(17-15-11)7-14-16-13/h1-5,10,15H,7H2
InChIKeyKSJKESDDSAKWKB-UHFFFAOYSA-N
XLogP2.11
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
CID 57036077
3-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 57065536
3-[5-(Aminomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 57165777
(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methanamine
CID 57170219
4-(2,5-Dihydro-1,2-oxazol-3-yl)benzonitrile
CID 57240771
3-[1-(Methoxyamino)ethenyl]benzonitrile
CID 57324231
3-[(Cyclopentyloxyamino)methyl]benzonitrile
CID 83228440

Frequently Asked Questions

What is the IUPAC name of 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (CID 57012708) is 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is N#Cc1cccc(C2=CC(CN=[N+]=[N-])ON2)c1.
What is the InChIKey of 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is KSJKESDDSAKWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c12-6-8-2-1-3-9(4-8)11-5-10(17-15-11)7-14-16-13/h1-5,10,15H,7H2.
What are the key properties of 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 227.23 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 57012708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).