3-(2-azidoethylamino)oxolane-3-carbonitrile

C7H11N5O — CID 66189196

IUPAC3-(2-azidoethylamino)oxolane-3-carbonitrile
SMILESN#CC1(NCCN=[N+]=[N-])CCOC1
InChIInChI=1S/C7H11N5O/c8-5-7(1-4-13-6-7)10-2-3-11-12-9/h10H,1-4,6H2
InChIKeyFENWPTPGKWKLIP-UHFFFAOYSA-N
MW181.20 g/mol
LogP0.57
Rot. Bonds4

About 3-(2-azidoethylamino)oxolane-3-carbonitrile

3-(2-azidoethylamino)oxolane-3-carbonitrile (PubChem CID 66189196) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 3-(2-azidoethylamino)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-azidoethylamino)oxolane-3-carbonitrile
PubChem CID66189196
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name3-(2-azidoethylamino)oxolane-3-carbonitrile
SMILESN#CC1(NCCN=[N+]=[N-])CCOC1
InChIInChI=1S/C7H11N5O/c8-5-7(1-4-13-6-7)10-2-3-11-12-9/h10H,1-4,6H2
InChIKeyFENWPTPGKWKLIP-UHFFFAOYSA-N
XLogP0.57
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-(2-azidoethylamino)oxolane-3-carbonitrile?
The IUPAC name of 3-(2-azidoethylamino)oxolane-3-carbonitrile (CID 66189196) is 3-(2-azidoethylamino)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(2-azidoethylamino)oxolane-3-carbonitrile?
The canonical SMILES for 3-(2-azidoethylamino)oxolane-3-carbonitrile is N#CC1(NCCN=[N+]=[N-])CCOC1.
What is the InChIKey of 3-(2-azidoethylamino)oxolane-3-carbonitrile?
The InChIKey is FENWPTPGKWKLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O/c8-5-7(1-4-13-6-7)10-2-3-11-12-9/h10H,1-4,6H2.
What are the key properties of 3-(2-azidoethylamino)oxolane-3-carbonitrile?
3-(2-azidoethylamino)oxolane-3-carbonitrile has a molecular weight of 181.20 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethylamino)oxolane-3-carbonitrile is sourced from PubChem (CID 66189196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).