4-(3-bromopiperidin-1-yl)cinnoline

C13H14BrN3 — CID 80672341

IUPAC4-(3-bromopiperidin-1-yl)cinnoline
SMILESBrC1CCCN(c2cnnc3ccccc23)C1
InChIInChI=1S/C13H14BrN3/c14-10-4-3-7-17(9-10)13-8-15-16-12-6-2-1-5-11(12)13/h1-2,5-6,8,10H,3-4,7,9H2
InChIKeyVORIJGIRUVVDON-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.99
Rot. Bonds1

About 4-(3-bromopiperidin-1-yl)cinnoline

4-(3-bromopiperidin-1-yl)cinnoline (PubChem CID 80672341) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 4-(3-bromopiperidin-1-yl)cinnoline.

Molecular Properties

Compound Name4-(3-bromopiperidin-1-yl)cinnoline
PubChem CID80672341
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name4-(3-bromopiperidin-1-yl)cinnoline
SMILESBrC1CCCN(c2cnnc3ccccc23)C1
InChIInChI=1S/C13H14BrN3/c14-10-4-3-7-17(9-10)13-8-15-16-12-6-2-1-5-11(12)13/h1-2,5-6,8,10H,3-4,7,9H2
InChIKeyVORIJGIRUVVDON-UHFFFAOYSA-N
XLogP2.99
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-bromopiperidin-1-yl)cinnoline?
The IUPAC name of 4-(3-bromopiperidin-1-yl)cinnoline (CID 80672341) is 4-(3-bromopiperidin-1-yl)cinnoline.
What is the SMILES notation for 4-(3-bromopiperidin-1-yl)cinnoline?
The canonical SMILES for 4-(3-bromopiperidin-1-yl)cinnoline is BrC1CCCN(c2cnnc3ccccc23)C1.
What is the InChIKey of 4-(3-bromopiperidin-1-yl)cinnoline?
The InChIKey is VORIJGIRUVVDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-10-4-3-7-17(9-10)13-8-15-16-12-6-2-1-5-11(12)13/h1-2,5-6,8,10H,3-4,7,9H2.
What are the key properties of 4-(3-bromopiperidin-1-yl)cinnoline?
4-(3-bromopiperidin-1-yl)cinnoline has a molecular weight of 292.18 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopiperidin-1-yl)cinnoline is sourced from PubChem (CID 80672341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).