2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone

C9H11ClN2O — CID 167936309

IUPAC2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone
SMILESO=C(CCl)N1CC(n2cccc2)C1
InChIInChI=1S/C9H11ClN2O/c10-5-9(13)12-6-8(7-12)11-3-1-2-4-11/h1-4,8H,5-7H2
InChIKeyCQNGJABHKAMAPX-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.11
Rot. Bonds2

About 2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone

2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone (PubChem CID 167936309) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone
PubChem CID167936309
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone
SMILESO=C(CCl)N1CC(n2cccc2)C1
InChIInChI=1S/C9H11ClN2O/c10-5-9(13)12-6-8(7-12)11-3-1-2-4-11/h1-4,8H,5-7H2
InChIKeyCQNGJABHKAMAPX-UHFFFAOYSA-N
XLogP1.11
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.11
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-(3-pyrrol-1-ylazetidin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone (CID 167936309) is 2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone is O=C(CCl)N1CC(n2cccc2)C1.
What is the InChIKey of 2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone?
The InChIKey is CQNGJABHKAMAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c10-5-9(13)12-6-8(7-12)11-3-1-2-4-11/h1-4,8H,5-7H2.
What are the key properties of 2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone?
2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone has a molecular weight of 198.65 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-pyrrol-1-ylazetidin-1-yl)ethanone is sourced from PubChem (CID 167936309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).