3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile

C8H13N3O — CID 67235792

IUPAC3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile
SMILESN#CCCNN=C1CCOCC1
InChIInChI=1S/C8H13N3O/c9-4-1-5-10-11-8-2-6-12-7-3-8/h10H,1-3,5-7H2
InChIKeyXNSBALAWZVATBK-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.66
Rot. Bonds3

About 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile

3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile (PubChem CID 67235792) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile.

Molecular Properties

Compound Name3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile
PubChem CID67235792
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile
SMILESN#CCCNN=C1CCOCC1
InChIInChI=1S/C8H13N3O/c9-4-1-5-10-11-8-2-6-12-7-3-8/h10H,1-3,5-7H2
InChIKeyXNSBALAWZVATBK-UHFFFAOYSA-N
XLogP0.66
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile?
The IUPAC name of 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile (CID 67235792) is 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile.
What is the SMILES notation for 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile?
The canonical SMILES for 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile is N#CCCNN=C1CCOCC1.
What is the InChIKey of 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile?
The InChIKey is XNSBALAWZVATBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c9-4-1-5-10-11-8-2-6-12-7-3-8/h10H,1-3,5-7H2.
What are the key properties of 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile?
3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile has a molecular weight of 167.21 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-4-ylidene)hydrazinyl]propanenitrile is sourced from PubChem (CID 67235792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).