(2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile

C6H9N5 — CID 121353798

IUPAC(2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile
SMILESCN1C[C@H](N=[N+]=[N-])C[C@H]1C#N
InChIInChI=1S/C6H9N5/c1-11-4-5(9-10-8)2-6(11)3-7/h5-6H,2,4H2,1H3/t5-,6+/m1/s1
InChIKeyXUVILJDYDNMVHS-RITPCOANSA-N
MW151.17 g/mol
LogP0.89
Rot. Bonds1

About (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile

(2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile (PubChem CID 121353798) has the molecular formula C6H9N5 and a molecular weight of 151.17 g/mol. Its IUPAC name is (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile
PubChem CID121353798
Molecular FormulaC6H9N5
Molecular Weight151.17 g/mol
Exact Mass151.09
IUPAC Name(2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile
SMILESCN1C[C@H](N=[N+]=[N-])C[C@H]1C#N
InChIInChI=1S/C6H9N5/c1-11-4-5(9-10-8)2-6(11)3-7/h5-6H,2,4H2,1H3/t5-,6+/m1/s1
InChIKeyXUVILJDYDNMVHS-RITPCOANSA-N
XLogP0.89
TPSA75.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.89
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 (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile (CID 121353798) is (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile is CN1C[C@H](N=[N+]=[N-])C[C@H]1C#N.
What is the InChIKey of (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile?
The InChIKey is XUVILJDYDNMVHS-RITPCOANSA-N. The full InChI is InChI=1S/C6H9N5/c1-11-4-5(9-10-8)2-6(11)3-7/h5-6H,2,4H2,1H3/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile?
(2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile has a molecular weight of 151.17 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-azido-1-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 121353798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).