3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione

C8H12ClNO2 — CID 116822711

IUPAC3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione
SMILESCN1CCC(C(=O)C(=O)CCl)C1
InChIInChI=1S/C8H12ClNO2/c1-10-3-2-6(5-10)8(12)7(11)4-9/h6H,2-5H2,1H3
InChIKeyZBHGWOGLTQEXNT-UHFFFAOYSA-N
MW189.64 g/mol
LogP0.32
Rot. Bonds3

About 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione

3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione (PubChem CID 116822711) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione
PubChem CID116822711
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione
SMILESCN1CCC(C(=O)C(=O)CCl)C1
InChIInChI=1S/C8H12ClNO2/c1-10-3-2-6(5-10)8(12)7(11)4-9/h6H,2-5H2,1H3
InChIKeyZBHGWOGLTQEXNT-UHFFFAOYSA-N
XLogP0.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione?
The IUPAC name of 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione (CID 116822711) is 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione.
What is the SMILES notation for 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione?
The canonical SMILES for 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione is CN1CCC(C(=O)C(=O)CCl)C1.
What is the InChIKey of 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione?
The InChIKey is ZBHGWOGLTQEXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-10-3-2-6(5-10)8(12)7(11)4-9/h6H,2-5H2,1H3.
What are the key properties of 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione?
3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione has a molecular weight of 189.64 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1-methylpyrrolidin-3-yl)propane-1,2-dione is sourced from PubChem (CID 116822711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).