3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile

C9H15N5O — CID 82717414

IUPAC3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile
SMILESCC1OCCC1(C#N)NCCCN=[N+]=[N-]
InChIInChI=1S/C9H15N5O/c1-8-9(7-10,3-6-15-8)12-4-2-5-13-14-11/h8,12H,2-6H2,1H3
InChIKeyFBHWDKBZOLHZMZ-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.35
Rot. Bonds5

About 3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile

3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile (PubChem CID 82717414) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile
PubChem CID82717414
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile
SMILESCC1OCCC1(C#N)NCCCN=[N+]=[N-]
InChIInChI=1S/C9H15N5O/c1-8-9(7-10,3-6-15-8)12-4-2-5-13-14-11/h8,12H,2-6H2,1H3
InChIKeyFBHWDKBZOLHZMZ-UHFFFAOYSA-N
XLogP1.35
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.35
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-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile?
The IUPAC name of 3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile (CID 82717414) is 3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile.
What is the SMILES notation for 3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile?
The canonical SMILES for 3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile is CC1OCCC1(C#N)NCCCN=[N+]=[N-].
What is the InChIKey of 3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile?
The InChIKey is FBHWDKBZOLHZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c1-8-9(7-10,3-6-15-8)12-4-2-5-13-14-11/h8,12H,2-6H2,1H3.
What are the key properties of 3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile?
3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile has a molecular weight of 209.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile is sourced from PubChem (CID 82717414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).