4-hydroperoxybutanenitrile

C4H7NO2 — CID 56625619

IUPAC4-hydroperoxybutanenitrile
SMILESN#CCCCOO
InChIInChI=1S/C4H7NO2/c5-3-1-2-4-7-6/h6H,1-2,4H2
InChIKeyYBHMBEPKSMWHDV-UHFFFAOYSA-N
MW101.11 g/mol
LogP0.78
Rot. Bonds3

About 4-hydroperoxybutanenitrile

4-hydroperoxybutanenitrile (PubChem CID 56625619) has the molecular formula C4H7NO2 and a molecular weight of 101.11 g/mol. Its IUPAC name is 4-hydroperoxybutanenitrile.

Molecular Properties

Compound Name4-hydroperoxybutanenitrile
PubChem CID56625619
Molecular FormulaC4H7NO2
Molecular Weight101.11 g/mol
Exact Mass101.05
IUPAC Name4-hydroperoxybutanenitrile
SMILESN#CCCCOO
InChIInChI=1S/C4H7NO2/c5-3-1-2-4-7-6/h6H,1-2,4H2
InChIKeyYBHMBEPKSMWHDV-UHFFFAOYSA-N
XLogP0.78
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.11
LogP ≤ 50.78
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-(cyanomethoxy)butanenitrile
CID 142730412
henicosanedinitrile
CID 87345062
4-chlorophosphanyloxybutanenitrile
CID 163644616
4-pentoxybutanenitrile
CID 43275140
4-but-3-ynoxybutanenitrile
CID 134336232
3-cyanopropyl 2-methylbutanoate
CID 59866982
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
5-(3-cyanopropoxy)-5-oxopentanoic acid
CID 88550491
3-cyanopropyl nonyl carbonate
CID 155213062
2-cyanoethoxy-hydroxy-dioxidophosphanium
CID 86622672
3-cyanopropyl hex-5-ynoate
CID 88551211
O-(3-cyanopropyl) benzenecarbothioate
CID 169100429

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxybutanenitrile?
The IUPAC name of 4-hydroperoxybutanenitrile (CID 56625619) is 4-hydroperoxybutanenitrile.
What is the SMILES notation for 4-hydroperoxybutanenitrile?
The canonical SMILES for 4-hydroperoxybutanenitrile is N#CCCCOO.
What is the InChIKey of 4-hydroperoxybutanenitrile?
The InChIKey is YBHMBEPKSMWHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c5-3-1-2-4-7-6/h6H,1-2,4H2.
What are the key properties of 4-hydroperoxybutanenitrile?
4-hydroperoxybutanenitrile has a molecular weight of 101.11 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxybutanenitrile is sourced from PubChem (CID 56625619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).