ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate

C10H13NO3 — CID 606859

IUPACethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(C)c1C
InChIInChI=1S/C10H13NO3/c1-4-14-10(13)9-7(3)6(2)8(5-12)11-9/h5,11H,4H2,1-3H3
InChIKeyJOTQAIVFNWNMHR-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.62
Rot. Bonds3

About ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate

ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 606859) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID606859
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(C)c1C
InChIInChI=1S/C10H13NO3/c1-4-14-10(13)9-7(3)6(2)8(5-12)11-9/h5,11H,4H2,1-3H3
InChIKeyJOTQAIVFNWNMHR-UHFFFAOYSA-N
XLogP1.62
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.62
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 ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 606859) is ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C=O)c(C)c1C.
What is the InChIKey of ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JOTQAIVFNWNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-14-10(13)9-7(3)6(2)8(5-12)11-9/h5,11H,4H2,1-3H3.
What are the key properties of ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 606859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).