2-bromoacetonitrile;oxolane

C6H10BrNO — CID 174938157

IUPAC2-bromoacetonitrile;oxolane
SMILESC1CCOC1.N#CCBr
InChIInChI=1S/C4H8O.C2H2BrN/c1-2-4-5-3-1;3-1-2-4/h1-4H2;1H2
InChIKeyOGTSVVIPTSODBL-UHFFFAOYSA-N
MW192.06 g/mol
LogP1.70
Rot. Bonds

About 2-bromoacetonitrile;oxolane

2-bromoacetonitrile;oxolane (PubChem CID 174938157) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is 2-bromoacetonitrile;oxolane.

Molecular Properties

Compound Name2-bromoacetonitrile;oxolane
PubChem CID174938157
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name2-bromoacetonitrile;oxolane
SMILESC1CCOC1.N#CCBr
InChIInChI=1S/C4H8O.C2H2BrN/c1-2-4-5-3-1;3-1-2-4/h1-4H2;1H2
InChIKeyOGTSVVIPTSODBL-UHFFFAOYSA-N
XLogP1.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

oxacyclotetradecane;dihydrate
CID 173194889
molecular bromine;oxolane
CID 86660775
1,6,11,16,21,26,31,36,41,46-decaoxacyclopentacontane
CID 15446458
1,6,11,16,21,26,31-heptaoxacyclopentatriacontane
CID 15446455
CID 173092042
CID 173092042
hydrazine;oxolane;hydrate
CID 159543883
acetonitrile;dioxane;oxolane
CID 22901643
oxane;oxepane;oxocane;oxolane
CID 159745968
cycloheptane;oxolane
CID 23033083
manganese;oxolane
CID 70504486
1,5,10,14-tetraoxacyclooctadecane
CID 57048709
cyclobutane;oxolane
CID 158733546

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetonitrile;oxolane?
The IUPAC name of 2-bromoacetonitrile;oxolane (CID 174938157) is 2-bromoacetonitrile;oxolane.
What is the SMILES notation for 2-bromoacetonitrile;oxolane?
The canonical SMILES for 2-bromoacetonitrile;oxolane is C1CCOC1.N#CCBr.
What is the InChIKey of 2-bromoacetonitrile;oxolane?
The InChIKey is OGTSVVIPTSODBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C2H2BrN/c1-2-4-5-3-1;3-1-2-4/h1-4H2;1H2.
What are the key properties of 2-bromoacetonitrile;oxolane?
2-bromoacetonitrile;oxolane has a molecular weight of 192.06 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetonitrile;oxolane is sourced from PubChem (CID 174938157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).