1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole

C13H14ClNO — CID 835144

IUPAC1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole
SMILESCOc1ccc(Cl)cc1-n1c(C)ccc1C
InChIInChI=1S/C13H14ClNO/c1-9-4-5-10(2)15(9)12-8-11(14)6-7-13(12)16-3/h4-8H,1-3H3
InChIKeyMGTGJNRUDACWCK-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.76
Rot. Bonds2

About 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole

1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole (PubChem CID 835144) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole
PubChem CID835144
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole
SMILESCOc1ccc(Cl)cc1-n1c(C)ccc1C
InChIInChI=1S/C13H14ClNO/c1-9-4-5-10(2)15(9)12-8-11(14)6-7-13(12)16-3/h4-8H,1-3H3
InChIKeyMGTGJNRUDACWCK-UHFFFAOYSA-N
XLogP3.76
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.76
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-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole (CID 835144) is 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole is COc1ccc(Cl)cc1-n1c(C)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole?
The InChIKey is MGTGJNRUDACWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9-4-5-10(2)15(9)12-8-11(14)6-7-13(12)16-3/h4-8H,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole?
1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole has a molecular weight of 235.71 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 835144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).