2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone

C8H12ClNO — CID 58782056

IUPAC2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone
SMILESC[C@@H]1C(C(=O)CCl)=CCN1C
InChIInChI=1S/C8H12ClNO/c1-6-7(8(11)5-9)3-4-10(6)2/h3,6H,4-5H2,1-2H3/t6-/m1/s1
InChIKeyFPEMBPCFWQQCJO-ZCFIWIBFSA-N
MW173.64 g/mol
LogP1.05
Rot. Bonds2

About 2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone

2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone (PubChem CID 58782056) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone
PubChem CID58782056
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone
SMILESC[C@@H]1C(C(=O)CCl)=CCN1C
InChIInChI=1S/C8H12ClNO/c1-6-7(8(11)5-9)3-4-10(6)2/h3,6H,4-5H2,1-2H3/t6-/m1/s1
InChIKeyFPEMBPCFWQQCJO-ZCFIWIBFSA-N
XLogP1.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.05
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-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone (CID 58782056) is 2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone is C[C@@H]1C(C(=O)CCl)=CCN1C.
What is the InChIKey of 2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone?
The InChIKey is FPEMBPCFWQQCJO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-6-7(8(11)5-9)3-4-10(6)2/h3,6H,4-5H2,1-2H3/t6-/m1/s1.
What are the key properties of 2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone?
2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone has a molecular weight of 173.64 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone is sourced from PubChem (CID 58782056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).