1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile

C15H15ClN2O — CID 84616542

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile
SMILESCc1cc(C)n(CCOc2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C15H15ClN2O/c1-11-9-12(2)18(15(11)10-17)7-8-19-14-5-3-13(16)4-6-14/h3-6,9H,7-8H2,1-2H3
InChIKeyHRSJAFKHCCCURL-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.71
Rot. Bonds4

About 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile

1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile (PubChem CID 84616542) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile
PubChem CID84616542
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile
SMILESCc1cc(C)n(CCOc2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C15H15ClN2O/c1-11-9-12(2)18(15(11)10-17)7-8-19-14-5-3-13(16)4-6-14/h3-6,9H,7-8H2,1-2H3
InChIKeyHRSJAFKHCCCURL-UHFFFAOYSA-N
XLogP3.71
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-methylpyrrole-2-carbonitrile
CID 100769987
1-[2-(4-methoxyphenoxy)ethyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 82124655
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
CID 100770010
4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769931
1-[2-(4-chlorophenoxy)ethyl]-4-methylquinolin-2-one
CID 39768066
2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8537992
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769736
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240
1-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 82099479
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile (CID 84616542) is 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile is Cc1cc(C)n(CCOc2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is HRSJAFKHCCCURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c1-11-9-12(2)18(15(11)10-17)7-8-19-14-5-3-13(16)4-6-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile?
1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 274.75 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 84616542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).