methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate

C9H11NO3 — CID 82408639

IUPACmethyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C=O)cn(C)c1C
InChIInChI=1S/C9H11NO3/c1-6-8(9(12)13-3)7(5-11)4-10(6)2/h4-5H,1-3H3
InChIKeyMDBKATSYSVMKGM-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.93
Rot. Bonds2

About methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate

methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate (PubChem CID 82408639) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate
PubChem CID82408639
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C=O)cn(C)c1C
InChIInChI=1S/C9H11NO3/c1-6-8(9(12)13-3)7(5-11)4-10(6)2/h4-5H,1-3H3
InChIKeyMDBKATSYSVMKGM-UHFFFAOYSA-N
XLogP0.93
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.93
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-1,2-dimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate (CID 82408639) is methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate is COC(=O)c1c(C=O)cn(C)c1C.
What is the InChIKey of methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate?
The InChIKey is MDBKATSYSVMKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-8(9(12)13-3)7(5-11)4-10(6)2/h4-5H,1-3H3.
What are the key properties of methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate?
methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 82408639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).