4-(ethoxyamino)butanenitrile

C6H12N2O — CID 60702494

IUPAC4-(ethoxyamino)butanenitrile
SMILESCCONCCCC#N
InChIInChI=1S/C6H12N2O/c1-2-9-8-6-4-3-5-7/h8H,2-4,6H2,1H3
InChIKeyGIJZLYCDOKDRAC-UHFFFAOYSA-N
MW128.18 g/mol
LogP0.83
Rot. Bonds5

About 4-(ethoxyamino)butanenitrile

4-(ethoxyamino)butanenitrile (PubChem CID 60702494) has the molecular formula C6H12N2O and a molecular weight of 128.18 g/mol. Its IUPAC name is 4-(ethoxyamino)butanenitrile.

Molecular Properties

Compound Name4-(ethoxyamino)butanenitrile
PubChem CID60702494
Molecular FormulaC6H12N2O
Molecular Weight128.18 g/mol
Exact Mass128.09
IUPAC Name4-(ethoxyamino)butanenitrile
SMILESCCONCCCC#N
InChIInChI=1S/C6H12N2O/c1-2-9-8-6-4-3-5-7/h8H,2-4,6H2,1H3
InChIKeyGIJZLYCDOKDRAC-UHFFFAOYSA-N
XLogP0.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(ethoxyamino)butanenitrile?
The IUPAC name of 4-(ethoxyamino)butanenitrile (CID 60702494) is 4-(ethoxyamino)butanenitrile.
What is the SMILES notation for 4-(ethoxyamino)butanenitrile?
The canonical SMILES for 4-(ethoxyamino)butanenitrile is CCONCCCC#N.
What is the InChIKey of 4-(ethoxyamino)butanenitrile?
The InChIKey is GIJZLYCDOKDRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-2-9-8-6-4-3-5-7/h8H,2-4,6H2,1H3.
What are the key properties of 4-(ethoxyamino)butanenitrile?
4-(ethoxyamino)butanenitrile has a molecular weight of 128.18 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxyamino)butanenitrile is sourced from PubChem (CID 60702494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).