4-amino-4-hydroxybutanenitrile

C4H8N2O — CID 88688773

IUPAC4-amino-4-hydroxybutanenitrile
SMILESN#CCCC(N)O
InChIInChI=1S/C4H8N2O/c5-3-1-2-4(6)7/h4,7H,1-2,6H2
InChIKeyBTGADESMJVLTTG-UHFFFAOYSA-N
MW100.12 g/mol
LogP-0.43
Rot. Bonds2

About 4-amino-4-hydroxybutanenitrile

4-amino-4-hydroxybutanenitrile (PubChem CID 88688773) has the molecular formula C4H8N2O and a molecular weight of 100.12 g/mol. Its IUPAC name is 4-amino-4-hydroxybutanenitrile.

Molecular Properties

Compound Name4-amino-4-hydroxybutanenitrile
PubChem CID88688773
Molecular FormulaC4H8N2O
Molecular Weight100.12 g/mol
Exact Mass100.06
IUPAC Name4-amino-4-hydroxybutanenitrile
SMILESN#CCCC(N)O
InChIInChI=1S/C4H8N2O/c5-3-1-2-4(6)7/h4,7H,1-2,6H2
InChIKeyBTGADESMJVLTTG-UHFFFAOYSA-N
XLogP-0.43
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-hydroxybutanenitrile?
The IUPAC name of 4-amino-4-hydroxybutanenitrile (CID 88688773) is 4-amino-4-hydroxybutanenitrile.
What is the SMILES notation for 4-amino-4-hydroxybutanenitrile?
The canonical SMILES for 4-amino-4-hydroxybutanenitrile is N#CCCC(N)O.
What is the InChIKey of 4-amino-4-hydroxybutanenitrile?
The InChIKey is BTGADESMJVLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O/c5-3-1-2-4(6)7/h4,7H,1-2,6H2.
What are the key properties of 4-amino-4-hydroxybutanenitrile?
4-amino-4-hydroxybutanenitrile has a molecular weight of 100.12 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-hydroxybutanenitrile is sourced from PubChem (CID 88688773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).