3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one

C10H14ClN3O — CID 63390246

IUPAC3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(CCl)C2)c1=O
InChIInChI=1S/C10H14ClN3O/c1-13-5-3-12-9(10(13)15)14-4-2-8(6-11)7-14/h3,5,8H,2,4,6-7H2,1H3
InChIKeyWWNRQOVSPRVVMT-UHFFFAOYSA-N
MW227.69 g/mol
LogP0.85
Rot. Bonds2

About 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one

3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one (PubChem CID 63390246) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one
PubChem CID63390246
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(CCl)C2)c1=O
InChIInChI=1S/C10H14ClN3O/c1-13-5-3-12-9(10(13)15)14-4-2-8(6-11)7-14/h3,5,8H,2,4,6-7H2,1H3
InChIKeyWWNRQOVSPRVVMT-UHFFFAOYSA-N
XLogP0.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 50.85
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-[3-Chloropropyl(propan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 55183698
3-(3-Chloropyrrolidin-1-yl)-1-(2-methylpropyl)pyrazin-2-one
CID 55184780
3-[3-(Chloromethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one
CID 55185132
3-[3-(Chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 55185133
3-[Butyl(2-chloroethyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 63388357
3-(3-Chloropyrrolidin-1-yl)-1-propylpyrazin-2-one
CID 63389887
3-(3-Chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one
CID 63389888
3-(3-Chloropyrrolidin-1-yl)-1-methylpyrazin-2-one
CID 63389934
3-(3-Chloropyrrolidin-1-yl)-1-ethylpyrazin-2-one
CID 63389935
1-Tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one
CID 63390038
3-[3-(Chloromethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 63390245
3-[2-(3-Chloropropyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one
CID 63390255

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one (CID 63390246) is 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one is Cn1ccnc(N2CCC(CCl)C2)c1=O.
What is the InChIKey of 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one?
The InChIKey is WWNRQOVSPRVVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-13-5-3-12-9(10(13)15)14-4-2-8(6-11)7-14/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one?
3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one has a molecular weight of 227.69 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 63390246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).