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

C15H18ClNO2 — CID 61478004

IUPAC2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone
SMILESCc1ccc(C(C)n2c(C)cc(C(=O)CCl)c2C)o1
InChIInChI=1S/C15H18ClNO2/c1-9-7-13(14(18)8-16)11(3)17(9)12(4)15-6-5-10(2)19-15/h5-7,12H,8H2,1-4H3
InChIKeyGEPXWWPYXKQARY-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.04
Rot. Bonds4

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

2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone (PubChem CID 61478004) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone
PubChem CID61478004
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone
SMILESCc1ccc(C(C)n2c(C)cc(C(=O)CCl)c2C)o1
InChIInChI=1S/C15H18ClNO2/c1-9-7-13(14(18)8-16)11(3)17(9)12(4)15-6-5-10(2)19-15/h5-7,12H,8H2,1-4H3
InChIKeyGEPXWWPYXKQARY-UHFFFAOYSA-N
XLogP4.04
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.04
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-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone (CID 61478004) is 2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone is Cc1ccc(C(C)n2c(C)cc(C(=O)CCl)c2C)o1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone?
The InChIKey is GEPXWWPYXKQARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-9-7-13(14(18)8-16)11(3)17(9)12(4)15-6-5-10(2)19-15/h5-7,12H,8H2,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone has a molecular weight of 279.77 g/mol, XLogP of 4.04, 4 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-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 61478004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).