2-(bromomethyl)-4-propoxybutanenitrile

C8H14BrNO — CID 106457590

IUPAC2-(bromomethyl)-4-propoxybutanenitrile
SMILESCCCOCCC(C#N)CBr
InChIInChI=1S/C8H14BrNO/c1-2-4-11-5-3-8(6-9)7-10/h8H,2-6H2,1H3
InChIKeyNQODIBQVKIVLHX-UHFFFAOYSA-N
MW220.11 g/mol
LogP2.34
Rot. Bonds6

About 2-(bromomethyl)-4-propoxybutanenitrile

2-(bromomethyl)-4-propoxybutanenitrile (PubChem CID 106457590) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 2-(bromomethyl)-4-propoxybutanenitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-propoxybutanenitrile
PubChem CID106457590
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name2-(bromomethyl)-4-propoxybutanenitrile
SMILESCCCOCCC(C#N)CBr
InChIInChI=1S/C8H14BrNO/c1-2-4-11-5-3-8(6-9)7-10/h8H,2-6H2,1H3
InChIKeyNQODIBQVKIVLHX-UHFFFAOYSA-N
XLogP2.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile
CID 104567054
2-(propoxymethyl)pentanenitrile
CID 139796145
1,5-dipropoxy-3-(2-propoxyethyl)pentane
CID 58572257
2-(bromomethyl)-5-methylhexanenitrile
CID 63215432
1-bromo-4-butoxy-2-methylbutane
CID 66049175
ethane;propane;1-propoxypropane
CID 143757970
5-propoxypent-1-yn-3-ol
CID 105106146
2-(bromomethyl)-4-ethyloctanenitrile
CID 55162459
3-methyl-1-propoxypentane
CID 123388243
3-(4-propoxybutoxy)propanenitrile
CID 146175563
1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene
CID 106459629
2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile
CID 106457587

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-propoxybutanenitrile?
The IUPAC name of 2-(bromomethyl)-4-propoxybutanenitrile (CID 106457590) is 2-(bromomethyl)-4-propoxybutanenitrile.
What is the SMILES notation for 2-(bromomethyl)-4-propoxybutanenitrile?
The canonical SMILES for 2-(bromomethyl)-4-propoxybutanenitrile is CCCOCCC(C#N)CBr.
What is the InChIKey of 2-(bromomethyl)-4-propoxybutanenitrile?
The InChIKey is NQODIBQVKIVLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-2-4-11-5-3-8(6-9)7-10/h8H,2-6H2,1H3.
What are the key properties of 2-(bromomethyl)-4-propoxybutanenitrile?
2-(bromomethyl)-4-propoxybutanenitrile has a molecular weight of 220.11 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-propoxybutanenitrile is sourced from PubChem (CID 106457590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).