4-bromo-4-cyclopropylbutanenitrile

C7H10BrN — CID 65238231

IUPAC4-bromo-4-cyclopropylbutanenitrile
SMILESN#CCCC(Br)C1CC1
InChIInChI=1S/C7H10BrN/c8-7(2-1-5-9)6-3-4-6/h6-7H,1-4H2
InChIKeyPUZBDVAGCHTRRM-UHFFFAOYSA-N
MW188.07 g/mol
LogP2.46
Rot. Bonds3

About 4-bromo-4-cyclopropylbutanenitrile

4-bromo-4-cyclopropylbutanenitrile (PubChem CID 65238231) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is 4-bromo-4-cyclopropylbutanenitrile.

Molecular Properties

Compound Name4-bromo-4-cyclopropylbutanenitrile
PubChem CID65238231
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC Name4-bromo-4-cyclopropylbutanenitrile
SMILESN#CCCC(Br)C1CC1
InChIInChI=1S/C7H10BrN/c8-7(2-1-5-9)6-3-4-6/h6-7H,1-4H2
InChIKeyPUZBDVAGCHTRRM-UHFFFAOYSA-N
XLogP2.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
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 4-bromo-4-cyclopropylbutanenitrile?
The IUPAC name of 4-bromo-4-cyclopropylbutanenitrile (CID 65238231) is 4-bromo-4-cyclopropylbutanenitrile.
What is the SMILES notation for 4-bromo-4-cyclopropylbutanenitrile?
The canonical SMILES for 4-bromo-4-cyclopropylbutanenitrile is N#CCCC(Br)C1CC1.
What is the InChIKey of 4-bromo-4-cyclopropylbutanenitrile?
The InChIKey is PUZBDVAGCHTRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN/c8-7(2-1-5-9)6-3-4-6/h6-7H,1-4H2.
What are the key properties of 4-bromo-4-cyclopropylbutanenitrile?
4-bromo-4-cyclopropylbutanenitrile has a molecular weight of 188.07 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-cyclopropylbutanenitrile is sourced from PubChem (CID 65238231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).