1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole

C14H16ClNO — CID 69275347

IUPAC1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole
SMILESCCOc1ccc(-n2c(C)ccc2C)cc1Cl
InChIInChI=1S/C14H16ClNO/c1-4-17-14-8-7-12(9-13(14)15)16-10(2)5-6-11(16)3/h5-9H,4H2,1-3H3
InChIKeyIQOLNLUAWSRDKN-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.15
Rot. Bonds3

About 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole

1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole (PubChem CID 69275347) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole
PubChem CID69275347
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole
SMILESCCOc1ccc(-n2c(C)ccc2C)cc1Cl
InChIInChI=1S/C14H16ClNO/c1-4-17-14-8-7-12(9-13(14)15)16-10(2)5-6-11(16)3/h5-9H,4H2,1-3H3
InChIKeyIQOLNLUAWSRDKN-UHFFFAOYSA-N
XLogP4.15
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole (CID 69275347) is 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole is CCOc1ccc(-n2c(C)ccc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole?
The InChIKey is IQOLNLUAWSRDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-4-17-14-8-7-12(9-13(14)15)16-10(2)5-6-11(16)3/h5-9H,4H2,1-3H3.
What are the key properties of 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole?
1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole has a molecular weight of 249.74 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 69275347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).