methyl 4-formyl-1-methylpyrrole-2-carboxylate

C8H9NO3 — CID 2798349

IUPACmethyl 4-formyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cn1C
InChIInChI=1S/C8H9NO3/c1-9-4-6(5-10)3-7(9)8(11)12-2/h3-5H,1-2H3
InChIKeyGXSZDESAIZEFGZ-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.62
Rot. Bonds2

About methyl 4-formyl-1-methylpyrrole-2-carboxylate

methyl 4-formyl-1-methylpyrrole-2-carboxylate (PubChem CID 2798349) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 4-formyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-1-methylpyrrole-2-carboxylate
PubChem CID2798349
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl 4-formyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cn1C
InChIInChI=1S/C8H9NO3/c1-9-4-6(5-10)3-7(9)8(11)12-2/h3-5H,1-2H3
InChIKeyGXSZDESAIZEFGZ-UHFFFAOYSA-N
XLogP0.62
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-formyl-1-methylpyrrole-2-carboxylate (CID 2798349) is methyl 4-formyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-formyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-formyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(C=O)cn1C.
What is the InChIKey of methyl 4-formyl-1-methylpyrrole-2-carboxylate?
The InChIKey is GXSZDESAIZEFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-9-4-6(5-10)3-7(9)8(11)12-2/h3-5H,1-2H3.
What are the key properties of methyl 4-formyl-1-methylpyrrole-2-carboxylate?
methyl 4-formyl-1-methylpyrrole-2-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2798349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).