5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile

C10H10N6O2 — CID 168657033

IUPAC5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1noc(N2CC(CN=[N+]=[N-])CC2=O)c1C#N
InChIInChI=1S/C10H10N6O2/c1-6-8(3-11)10(18-14-6)16-5-7(2-9(16)17)4-13-15-12/h7H,2,4-5H2,1H3
InChIKeyWLKVWGJXTSJJSR-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.52
Rot. Bonds3

About 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile

5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile (PubChem CID 168657033) has the molecular formula C10H10N6O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile
PubChem CID168657033
Molecular FormulaC10H10N6O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1noc(N2CC(CN=[N+]=[N-])CC2=O)c1C#N
InChIInChI=1S/C10H10N6O2/c1-6-8(3-11)10(18-14-6)16-5-7(2-9(16)17)4-13-15-12/h7H,2,4-5H2,1H3
InChIKeyWLKVWGJXTSJJSR-UHFFFAOYSA-N
XLogP1.52
TPSA118.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.52
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)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile (CID 168657033) is 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile is Cc1noc(N2CC(CN=[N+]=[N-])CC2=O)c1C#N.
What is the InChIKey of 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile?
The InChIKey is WLKVWGJXTSJJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2/c1-6-8(3-11)10(18-14-6)16-5-7(2-9(16)17)4-13-15-12/h7H,2,4-5H2,1H3.
What are the key properties of 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile?
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile has a molecular weight of 246.23 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 168657033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).