ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate

C17H22N2O5 — CID 167583096

IUPACethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(C=O)[nH]1.CCOC(=O)c1cc(C)c[nH]1
InChIInChI=1S/C9H11NO3.C8H11NO2/c1-3-13-9(12)7-4-6(2)8(5-11)10-7;1-3-11-8(10)7-4-6(2)5-9-7/h4-5,10H,3H2,1-2H3;4-5,9H,3H2,1-2H3
InChIKeyHLCHKXCZQKZKSN-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.81
Rot. Bonds5

About ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate

ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 167583096) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate
PubChem CID167583096
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(C=O)[nH]1.CCOC(=O)c1cc(C)c[nH]1
InChIInChI=1S/C9H11NO3.C8H11NO2/c1-3-13-9(12)7-4-6(2)8(5-11)10-7;1-3-11-8(10)7-4-6(2)5-9-7/h4-5,10H,3H2,1-2H3;4-5,9H,3H2,1-2H3
InChIKeyHLCHKXCZQKZKSN-UHFFFAOYSA-N
XLogP2.81
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate
CID 99990576
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
CID 11064318
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
ethyl 4-(2-cyanoethenyl)-1H-pyrrole-2-carboxylate
CID 169484609
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate (CID 167583096) is ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C)c(C=O)[nH]1.CCOC(=O)c1cc(C)c[nH]1.
What is the InChIKey of ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is HLCHKXCZQKZKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C8H11NO2/c1-3-13-9(12)7-4-6(2)8(5-11)10-7;1-3-11-8(10)7-4-6(2)5-9-7/h4-5,10H,3H2,1-2H3;4-5,9H,3H2,1-2H3.
What are the key properties of ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 167583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).