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

C13H18ClNO2 — CID 63361574

IUPAC2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C1CCCOC1
InChIInChI=1S/C13H18ClNO2/c1-9-6-12(13(16)7-14)10(2)15(9)11-4-3-5-17-8-11/h6,11H,3-5,7-8H2,1-2H3
InChIKeyWBJGCNFLUQMTDC-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.88
Rot. Bonds3

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

2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone (PubChem CID 63361574) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone
PubChem CID63361574
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C1CCCOC1
InChIInChI=1S/C13H18ClNO2/c1-9-6-12(13(16)7-14)10(2)15(9)11-4-3-5-17-8-11/h6,11H,3-5,7-8H2,1-2H3
InChIKeyWBJGCNFLUQMTDC-UHFFFAOYSA-N
XLogP2.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.88
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-(oxan-3-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone (CID 63361574) is 2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1C1CCCOC1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone?
The InChIKey is WBJGCNFLUQMTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9-6-12(13(16)7-14)10(2)15(9)11-4-3-5-17-8-11/h6,11H,3-5,7-8H2,1-2H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone has a molecular weight of 255.74 g/mol, XLogP of 2.88, 3 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-(oxan-3-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 63361574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).