2,5-dimethoxy-1H-pyrrole

C6H9NO2 — CID 68980244

IUPAC2,5-dimethoxy-1H-pyrrole
SMILESCOc1ccc(OC)[nH]1
InChIInChI=1S/C6H9NO2/c1-8-5-3-4-6(7-5)9-2/h3-4,7H,1-2H3
InChIKeyPUHVSHWQJNOLGX-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.03
Rot. Bonds2

About 2,5-dimethoxy-1H-pyrrole

2,5-dimethoxy-1H-pyrrole (PubChem CID 68980244) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2,5-dimethoxy-1H-pyrrole.

Molecular Properties

Compound Name2,5-dimethoxy-1H-pyrrole
PubChem CID68980244
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2,5-dimethoxy-1H-pyrrole
SMILESCOc1ccc(OC)[nH]1
InChIInChI=1S/C6H9NO2/c1-8-5-3-4-6(7-5)9-2/h3-4,7H,1-2H3
InChIKeyPUHVSHWQJNOLGX-UHFFFAOYSA-N
XLogP1.03
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-1H-pyrrole?
The IUPAC name of 2,5-dimethoxy-1H-pyrrole (CID 68980244) is 2,5-dimethoxy-1H-pyrrole.
What is the SMILES notation for 2,5-dimethoxy-1H-pyrrole?
The canonical SMILES for 2,5-dimethoxy-1H-pyrrole is COc1ccc(OC)[nH]1.
What is the InChIKey of 2,5-dimethoxy-1H-pyrrole?
The InChIKey is PUHVSHWQJNOLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-8-5-3-4-6(7-5)9-2/h3-4,7H,1-2H3.
What are the key properties of 2,5-dimethoxy-1H-pyrrole?
2,5-dimethoxy-1H-pyrrole has a molecular weight of 127.14 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-1H-pyrrole is sourced from PubChem (CID 68980244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).