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

C9H13NO2 — CID 171564043

IUPACethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)CN=C1C
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h4-5H2,1-3H3
InChIKeyRCFKRPORMAGFHD-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.34
Rot. Bonds2

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

ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate (PubChem CID 171564043) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate
PubChem CID171564043
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)CN=C1C
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h4-5H2,1-3H3
InChIKeyRCFKRPORMAGFHD-UHFFFAOYSA-N
XLogP1.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 5-methyl-3-oxo-1,2-dihydropyrrole-4-carboxylate
CID 135418897
ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 159032743
tert-butyl 3-(difluoromethyl)-5-methyl-2H-pyrrole-4-carboxylate
CID 160201788
ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 160617457
ethyl 3-propan-2-yl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 161851457
ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 158846948
2,4(5H)-Furandione, 3-[1-(propylamino)ethylidene]-
CID 135458291
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
ethyl 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylate
CID 69296342
methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate
CID 123923233
Ethyl 2-methyl-4-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 135399861
Ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate
CID 139949945

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate (CID 171564043) is ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate is CCOC(=O)C1=C(C)CN=C1C.
What is the InChIKey of ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate?
The InChIKey is RCFKRPORMAGFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h4-5H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate?
ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 171564043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).