methyl 5-methyl-2H-pyrrole-3-carboxylate

C7H9NO2 — CID 125280193

IUPACmethyl 5-methyl-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(C)=NC1
InChIInChI=1S/C7H9NO2/c1-5-3-6(4-8-5)7(9)10-2/h3H,4H2,1-2H3
InChIKeyJCXSNVXWEGAGJR-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.56
Rot. Bonds1

About methyl 5-methyl-2H-pyrrole-3-carboxylate

methyl 5-methyl-2H-pyrrole-3-carboxylate (PubChem CID 125280193) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is methyl 5-methyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2H-pyrrole-3-carboxylate
PubChem CID125280193
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namemethyl 5-methyl-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(C)=NC1
InChIInChI=1S/C7H9NO2/c1-5-3-6(4-8-5)7(9)10-2/h3H,4H2,1-2H3
InChIKeyJCXSNVXWEGAGJR-UHFFFAOYSA-N
XLogP0.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-methyl-2H-pyrrole-3-carboxylate (CID 125280193) is methyl 5-methyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2H-pyrrole-3-carboxylate is COC(=O)C1=CC(C)=NC1.
What is the InChIKey of methyl 5-methyl-2H-pyrrole-3-carboxylate?
The InChIKey is JCXSNVXWEGAGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-5-3-6(4-8-5)7(9)10-2/h3H,4H2,1-2H3.
What are the key properties of methyl 5-methyl-2H-pyrrole-3-carboxylate?
methyl 5-methyl-2H-pyrrole-3-carboxylate has a molecular weight of 139.15 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 125280193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).