2-bromo-2,2-dicyclopropylacetonitrile

C8H10BrN — CID 130529063

IUPAC2-bromo-2,2-dicyclopropylacetonitrile
SMILESN#CC(Br)(C1CC1)C1CC1
InChIInChI=1S/C8H10BrN/c9-8(5-10,6-1-2-6)7-3-4-7/h6-7H,1-4H2
InChIKeyLQVZLKGPYSSQPM-UHFFFAOYSA-N
MW200.08 g/mol
LogP2.46
Rot. Bonds2

About 2-bromo-2,2-dicyclopropylacetonitrile

2-bromo-2,2-dicyclopropylacetonitrile (PubChem CID 130529063) has the molecular formula C8H10BrN and a molecular weight of 200.08 g/mol. Its IUPAC name is 2-bromo-2,2-dicyclopropylacetonitrile.

Molecular Properties

Compound Name2-bromo-2,2-dicyclopropylacetonitrile
PubChem CID130529063
Molecular FormulaC8H10BrN
Molecular Weight200.08 g/mol
Exact Mass199.00
IUPAC Name2-bromo-2,2-dicyclopropylacetonitrile
SMILESN#CC(Br)(C1CC1)C1CC1
InChIInChI=1S/C8H10BrN/c9-8(5-10,6-1-2-6)7-3-4-7/h6-7H,1-4H2
InChIKeyLQVZLKGPYSSQPM-UHFFFAOYSA-N
XLogP2.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.08
LogP ≤ 52.46
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-bromo-2,2-dicyclopropylacetonitrile?
The IUPAC name of 2-bromo-2,2-dicyclopropylacetonitrile (CID 130529063) is 2-bromo-2,2-dicyclopropylacetonitrile.
What is the SMILES notation for 2-bromo-2,2-dicyclopropylacetonitrile?
The canonical SMILES for 2-bromo-2,2-dicyclopropylacetonitrile is N#CC(Br)(C1CC1)C1CC1.
What is the InChIKey of 2-bromo-2,2-dicyclopropylacetonitrile?
The InChIKey is LQVZLKGPYSSQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN/c9-8(5-10,6-1-2-6)7-3-4-7/h6-7H,1-4H2.
What are the key properties of 2-bromo-2,2-dicyclopropylacetonitrile?
2-bromo-2,2-dicyclopropylacetonitrile has a molecular weight of 200.08 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-dicyclopropylacetonitrile is sourced from PubChem (CID 130529063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).