methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate

C8H9NO3 — CID 71365627

IUPACmethyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)c[nH]c1C=O
InChIInChI=1S/C8H9NO3/c1-5-3-9-6(4-10)7(5)8(11)12-2/h3-4,9H,1-2H3
InChIKeyOFHHGUFHWSDUAI-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.92
Rot. Bonds2

About methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 71365627) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID71365627
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)c[nH]c1C=O
InChIInChI=1S/C8H9NO3/c1-5-3-9-6(4-10)7(5)8(11)12-2/h3-4,9H,1-2H3
InChIKeyOFHHGUFHWSDUAI-UHFFFAOYSA-N
XLogP0.92
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-formyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate (CID 71365627) is methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)c[nH]c1C=O.
What is the InChIKey of methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is OFHHGUFHWSDUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-3-9-6(4-10)7(5)8(11)12-2/h3-4,9H,1-2H3.
What are the key properties of methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71365627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).