2-(2-bromocyclopropyl)acetonitrile

C5H6BrN — CID 141343888

IUPAC2-(2-bromocyclopropyl)acetonitrile
SMILESN#CCC1CC1Br
InChIInChI=1S/C5H6BrN/c6-5-3-4(5)1-2-7/h4-5H,1,3H2
InChIKeyYSKLEOUFDRIVBU-UHFFFAOYSA-N
MW160.01 g/mol
LogP1.68
Rot. Bonds1

About 2-(2-bromocyclopropyl)acetonitrile

2-(2-bromocyclopropyl)acetonitrile (PubChem CID 141343888) has the molecular formula C5H6BrN and a molecular weight of 160.01 g/mol. Its IUPAC name is 2-(2-bromocyclopropyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromocyclopropyl)acetonitrile
PubChem CID141343888
Molecular FormulaC5H6BrN
Molecular Weight160.01 g/mol
Exact Mass158.97
IUPAC Name2-(2-bromocyclopropyl)acetonitrile
SMILESN#CCC1CC1Br
InChIInChI=1S/C5H6BrN/c6-5-3-4(5)1-2-7/h4-5H,1,3H2
InChIKeyYSKLEOUFDRIVBU-UHFFFAOYSA-N
XLogP1.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.01
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromocyclopropyl)acetonitrile?
The IUPAC name of 2-(2-bromocyclopropyl)acetonitrile (CID 141343888) is 2-(2-bromocyclopropyl)acetonitrile.
What is the SMILES notation for 2-(2-bromocyclopropyl)acetonitrile?
The canonical SMILES for 2-(2-bromocyclopropyl)acetonitrile is N#CCC1CC1Br.
What is the InChIKey of 2-(2-bromocyclopropyl)acetonitrile?
The InChIKey is YSKLEOUFDRIVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN/c6-5-3-4(5)1-2-7/h4-5H,1,3H2.
What are the key properties of 2-(2-bromocyclopropyl)acetonitrile?
2-(2-bromocyclopropyl)acetonitrile has a molecular weight of 160.01 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromocyclopropyl)acetonitrile is sourced from PubChem (CID 141343888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).