2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride

C6H9ClN2O2 — CID 21495941

IUPAC2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride
SMILESCC1CN(C(=O)Cl)N(C)C1=O
InChIInChI=1S/C6H9ClN2O2/c1-4-3-9(6(7)11)8(2)5(4)10/h4H,3H2,1-2H3
InChIKeyBHNZIUIIPZBEFR-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.67
Rot. Bonds

About 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride

2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride (PubChem CID 21495941) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride.

Molecular Properties

Compound Name2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride
PubChem CID21495941
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride
SMILESCC1CN(C(=O)Cl)N(C)C1=O
InChIInChI=1S/C6H9ClN2O2/c1-4-3-9(6(7)11)8(2)5(4)10/h4H,3H2,1-2H3
InChIKeyBHNZIUIIPZBEFR-UHFFFAOYSA-N
XLogP0.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride?
The IUPAC name of 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride (CID 21495941) is 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride.
What is the SMILES notation for 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride?
The canonical SMILES for 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride is CC1CN(C(=O)Cl)N(C)C1=O.
What is the InChIKey of 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride?
The InChIKey is BHNZIUIIPZBEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c1-4-3-9(6(7)11)8(2)5(4)10/h4H,3H2,1-2H3.
What are the key properties of 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride?
2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride has a molecular weight of 176.60 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-oxopyrazolidine-1-carbonyl chloride is sourced from PubChem (CID 21495941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).