2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone

C14H21ClN2O — CID 62642593

IUPAC2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCN1CCCC1
InChIInChI=1S/C14H21ClN2O/c1-11-9-13(14(18)10-15)12(2)17(11)8-7-16-5-3-4-6-16/h9H,3-8,10H2,1-2H3
InChIKeySWOPNDIJNQQFFZ-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.62
Rot. Bonds5

About 2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone (PubChem CID 62642593) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone
PubChem CID62642593
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCN1CCCC1
InChIInChI=1S/C14H21ClN2O/c1-11-9-13(14(18)10-15)12(2)17(11)8-7-16-5-3-4-6-16/h9H,3-8,10H2,1-2H3
InChIKeySWOPNDIJNQQFFZ-UHFFFAOYSA-N
XLogP2.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone (CID 62642593) is 2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1CCN1CCCC1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone?
The InChIKey is SWOPNDIJNQQFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-11-9-13(14(18)10-15)12(2)17(11)8-7-16-5-3-4-6-16/h9H,3-8,10H2,1-2H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone has a molecular weight of 268.79 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 62642593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).