2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole

C14H16ClNO — CID 82087279

IUPAC2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole
SMILESCOCCn1c(C)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO/c1-11-6-7-14(16(11)8-9-17-2)12-4-3-5-13(15)10-12/h3-7,10H,8-9H2,1-2H3
InChIKeyWVHPUPMNEQGSNV-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.76
Rot. Bonds4

About 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole

2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole (PubChem CID 82087279) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole
PubChem CID82087279
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole
SMILESCOCCn1c(C)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO/c1-11-6-7-14(16(11)8-9-17-2)12-4-3-5-13(15)10-12/h3-7,10H,8-9H2,1-2H3
InChIKeyWVHPUPMNEQGSNV-UHFFFAOYSA-N
XLogP3.76
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole?
The IUPAC name of 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole (CID 82087279) is 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole?
The canonical SMILES for 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole is COCCn1c(C)ccc1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole?
The InChIKey is WVHPUPMNEQGSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-11-6-7-14(16(11)8-9-17-2)12-4-3-5-13(15)10-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole?
2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole has a molecular weight of 249.74 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(2-methoxyethyl)-5-methylpyrrole is sourced from PubChem (CID 82087279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).