4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile

C8H13N5 — CID 90195350

IUPAC4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)N1CC(C#N)C(N=[N+]=[N-])C1
InChIInChI=1S/C8H13N5/c1-6(2)13-4-7(3-9)8(5-13)11-12-10/h6-8H,4-5H2,1-2H3
InChIKeyYAGAJWUBAHFFGV-UHFFFAOYSA-N
MW179.23 g/mol
LogP1.53
Rot. Bonds2

About 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile

4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile (PubChem CID 90195350) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile
PubChem CID90195350
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)N1CC(C#N)C(N=[N+]=[N-])C1
InChIInChI=1S/C8H13N5/c1-6(2)13-4-7(3-9)8(5-13)11-12-10/h6-8H,4-5H2,1-2H3
InChIKeyYAGAJWUBAHFFGV-UHFFFAOYSA-N
XLogP1.53
TPSA75.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile (CID 90195350) is 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile is CC(C)N1CC(C#N)C(N=[N+]=[N-])C1.
What is the InChIKey of 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is YAGAJWUBAHFFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c1-6(2)13-4-7(3-9)8(5-13)11-12-10/h6-8H,4-5H2,1-2H3.
What are the key properties of 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile?
4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 179.23 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-propan-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 90195350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).