2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C15H18ClNO2 — CID 61472311

IUPAC2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C(C)Cc1ccco1
InChIInChI=1S/C15H18ClNO2/c1-10(7-13-5-4-6-19-13)17-11(2)8-14(12(17)3)15(18)9-16/h4-6,8,10H,7,9H2,1-3H3
InChIKeyPPEWZEYRRDESJK-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.92
Rot. Bonds5

About 2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 61472311) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID61472311
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C(C)Cc1ccco1
InChIInChI=1S/C15H18ClNO2/c1-10(7-13-5-4-6-19-13)17-11(2)8-14(12(17)3)15(18)9-16/h4-6,8,10H,7,9H2,1-3H3
InChIKeyPPEWZEYRRDESJK-UHFFFAOYSA-N
XLogP3.92
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.92
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-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 61472311) is 2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1C(C)Cc1ccco1.
What is the InChIKey of 2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is PPEWZEYRRDESJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-10(7-13-5-4-6-19-13)17-11(2)8-14(12(17)3)15(18)9-16/h4-6,8,10H,7,9H2,1-3H3.
What are the key properties of 2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 279.77 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 61472311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).