2-bromo-2-piperidin-4-ylideneacetonitrile;ethane

C9H15BrN2 — CID 166108524

IUPAC2-bromo-2-piperidin-4-ylideneacetonitrile;ethane
SMILESCC.N#CC(Br)=C1CCNCC1
InChIInChI=1S/C7H9BrN2.C2H6/c8-7(5-9)6-1-3-10-4-2-6;1-2/h10H,1-4H2;1-2H3
InChIKeyRCSILHURMFIPML-UHFFFAOYSA-N
MW231.14 g/mol
LogP2.57
Rot. Bonds

About 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane

2-bromo-2-piperidin-4-ylideneacetonitrile;ethane (PubChem CID 166108524) has the molecular formula C9H15BrN2 and a molecular weight of 231.14 g/mol. Its IUPAC name is 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane.

Molecular Properties

Compound Name2-bromo-2-piperidin-4-ylideneacetonitrile;ethane
PubChem CID166108524
Molecular FormulaC9H15BrN2
Molecular Weight231.14 g/mol
Exact Mass230.04
IUPAC Name2-bromo-2-piperidin-4-ylideneacetonitrile;ethane
SMILESCC.N#CC(Br)=C1CCNCC1
InChIInChI=1S/C7H9BrN2.C2H6/c8-7(5-9)6-1-3-10-4-2-6;1-2/h10H,1-4H2;1-2H3
InChIKeyRCSILHURMFIPML-UHFFFAOYSA-N
XLogP2.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane?
The IUPAC name of 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane (CID 166108524) is 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane.
What is the SMILES notation for 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane?
The canonical SMILES for 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane is CC.N#CC(Br)=C1CCNCC1.
What is the InChIKey of 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane?
The InChIKey is RCSILHURMFIPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2.C2H6/c8-7(5-9)6-1-3-10-4-2-6;1-2/h10H,1-4H2;1-2H3.
What are the key properties of 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane?
2-bromo-2-piperidin-4-ylideneacetonitrile;ethane has a molecular weight of 231.14 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-piperidin-4-ylideneacetonitrile;ethane is sourced from PubChem (CID 166108524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).