5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile

C12H9N5O2 — CID 175553162

IUPAC5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2nc(CN=[N+]=[N-])co2)cc1C#N
InChIInChI=1S/C12H9N5O2/c1-18-11-3-2-8(4-9(11)5-13)12-16-10(7-19-12)6-15-17-14/h2-4,7H,6H2,1H3
InChIKeyZDCQDBRZBWEDPD-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.03
Rot. Bonds4

About 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile

5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile (PubChem CID 175553162) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile
PubChem CID175553162
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2nc(CN=[N+]=[N-])co2)cc1C#N
InChIInChI=1S/C12H9N5O2/c1-18-11-3-2-8(4-9(11)5-13)12-16-10(7-19-12)6-15-17-14/h2-4,7H,6H2,1H3
InChIKeyZDCQDBRZBWEDPD-UHFFFAOYSA-N
XLogP3.03
TPSA107.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile (CID 175553162) is 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile is COc1ccc(-c2nc(CN=[N+]=[N-])co2)cc1C#N.
What is the InChIKey of 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile?
The InChIKey is ZDCQDBRZBWEDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c1-18-11-3-2-8(4-9(11)5-13)12-16-10(7-19-12)6-15-17-14/h2-4,7H,6H2,1H3.
What are the key properties of 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile?
5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile has a molecular weight of 255.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azidomethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 175553162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).