2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one

C8H14ClNO — CID 116863813

IUPAC2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one
SMILESCC(Cl)C(=O)C1CCN(C)C1
InChIInChI=1S/C8H14ClNO/c1-6(9)8(11)7-3-4-10(2)5-7/h6-7H,3-5H2,1-2H3
InChIKeyDMDJPRQAVFYYMR-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.13
Rot. Bonds2

About 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one

2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one (PubChem CID 116863813) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one
PubChem CID116863813
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one
SMILESCC(Cl)C(=O)C1CCN(C)C1
InChIInChI=1S/C8H14ClNO/c1-6(9)8(11)7-3-4-10(2)5-7/h6-7H,3-5H2,1-2H3
InChIKeyDMDJPRQAVFYYMR-UHFFFAOYSA-N
XLogP1.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one (CID 116863813) is 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one is CC(Cl)C(=O)C1CCN(C)C1.
What is the InChIKey of 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one?
The InChIKey is DMDJPRQAVFYYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-6(9)8(11)7-3-4-10(2)5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one?
2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one has a molecular weight of 175.66 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-methylpyrrolidin-3-yl)propan-1-one is sourced from PubChem (CID 116863813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).