3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one

C9H12ClN3O — CID 63389934

IUPAC3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(Cl)C2)c1=O
InChIInChI=1S/C9H12ClN3O/c1-12-5-3-11-8(9(12)14)13-4-2-7(10)6-13/h3,5,7H,2,4,6H2,1H3
InChIKeyRXMDSGDSUVJKGT-UHFFFAOYSA-N
MW213.67 g/mol
LogP0.60
Rot. Bonds1

About 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one

3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one (PubChem CID 63389934) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one
PubChem CID63389934
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(Cl)C2)c1=O
InChIInChI=1S/C9H12ClN3O/c1-12-5-3-11-8(9(12)14)13-4-2-7(10)6-13/h3,5,7H,2,4,6H2,1H3
InChIKeyRXMDSGDSUVJKGT-UHFFFAOYSA-N
XLogP0.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one?
The IUPAC name of 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one (CID 63389934) is 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one.
What is the SMILES notation for 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one?
The canonical SMILES for 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one is Cn1ccnc(N2CCC(Cl)C2)c1=O.
What is the InChIKey of 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one?
The InChIKey is RXMDSGDSUVJKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-12-5-3-11-8(9(12)14)13-4-2-7(10)6-13/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one?
3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one has a molecular weight of 213.67 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropyrrolidin-1-yl)-1-methylpyrazin-2-one is sourced from PubChem (CID 63389934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).