ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate

C12H21NO2 — CID 155705747

IUPACethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate
SMILESCC.CCOC(=O)c1c(C)cc(C)n1C
InChIInChI=1S/C10H15NO2.C2H6/c1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-2/h6H,5H2,1-4H3;1-2H3
InChIKeyVDOIBPYSUKASHR-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.84
Rot. Bonds2

About ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate

ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 155705747) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID155705747
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate
SMILESCC.CCOC(=O)c1c(C)cc(C)n1C
InChIInChI=1S/C10H15NO2.C2H6/c1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-2/h6H,5H2,1-4H3;1-2H3
InChIKeyVDOIBPYSUKASHR-UHFFFAOYSA-N
XLogP2.84
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate
CID 14713761
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 1-methylpyrrole-3-carboxylate;hydrochloride
CID 141408299
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid
CID 84652704
ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 163793229
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 7117186
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 4-amino-3-hydroxy-1-methylpyrrole-2-carboxylate
CID 54696576

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate (CID 155705747) is ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate is CC.CCOC(=O)c1c(C)cc(C)n1C.
What is the InChIKey of ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is VDOIBPYSUKASHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C2H6/c1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-2/h6H,5H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate?
ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 155705747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).