ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate

C9H11NO3 — CID 1113514

IUPACethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)cc1C
InChIInChI=1S/C9H11NO3/c1-3-13-9(12)8-6(2)4-7(5-11)10-8/h4-5,10H,3H2,1-2H3
InChIKeyNJOCLQRXCADRBX-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.31
Rot. Bonds3

About ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate

ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 1113514) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID1113514
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)cc1C
InChIInChI=1S/C9H11NO3/c1-3-13-9(12)8-6(2)4-7(5-11)10-8/h4-5,10H,3H2,1-2H3
InChIKeyNJOCLQRXCADRBX-UHFFFAOYSA-N
XLogP1.31
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.31
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-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate (CID 1113514) is ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C=O)cc1C.
What is the InChIKey of ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is NJOCLQRXCADRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-13-9(12)8-6(2)4-7(5-11)10-8/h4-5,10H,3H2,1-2H3.
What are the key properties of ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 1.31, 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-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 1113514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).