3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one

C13H18BrN3O — CID 80676138

IUPAC3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one
SMILESO=c1c(N2CCCCC2CBr)nccn1C1CC1
InChIInChI=1S/C13H18BrN3O/c14-9-11-3-1-2-7-16(11)12-13(18)17(8-6-15-12)10-4-5-10/h6,8,10-11H,1-5,7,9H2
InChIKeyXLHWEXSTDUJRQW-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.33
Rot. Bonds3

About 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one

3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one (PubChem CID 80676138) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one
PubChem CID80676138
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one
SMILESO=c1c(N2CCCCC2CBr)nccn1C1CC1
InChIInChI=1S/C13H18BrN3O/c14-9-11-3-1-2-7-16(11)12-13(18)17(8-6-15-12)10-4-5-10/h6,8,10-11H,1-5,7,9H2
InChIKeyXLHWEXSTDUJRQW-UHFFFAOYSA-N
XLogP2.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
CID 116638803
1-cyclopropyl-3-[2-(propylaminomethyl)pyrrolidin-1-yl]pyrazin-2-one
CID 62928188
3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one
CID 80667305
1-(4-cyclopropyl-3-oxopyrazin-2-yl)azepane-2-carboxylic acid
CID 64562162
3-[2-(2-bromoethyl)piperidin-1-yl]-1-ethylpyrazin-2-one
CID 80670295
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668
1-cyclopropyl-3-(2-ethylpiperazin-1-yl)pyrazin-2-one
CID 63601294
3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one
CID 80674441
3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one
CID 116638887
3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one
CID 80666853
1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol
CID 106543195
3-[2-(3-bromopropyl)pyrrolidin-1-yl]-1-ethylpyrazin-2-one
CID 80680246

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one?
The IUPAC name of 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one (CID 80676138) is 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one.
What is the SMILES notation for 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one is O=c1c(N2CCCCC2CBr)nccn1C1CC1.
What is the InChIKey of 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one?
The InChIKey is XLHWEXSTDUJRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-9-11-3-1-2-7-16(11)12-13(18)17(8-6-15-12)10-4-5-10/h6,8,10-11H,1-5,7,9H2.
What are the key properties of 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one?
3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one has a molecular weight of 312.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one is sourced from PubChem (CID 80676138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).