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

C9H12NO2- — CID 53249439

IUPAC4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCc1c(C)[nH]c(C)c1C(=O)[O-]
InChIInChI=1S/C9H13NO2/c1-4-7-5(2)10-6(3)8(7)9(11)12/h10H,4H2,1-3H3,(H,11,12)/p-1
InChIKeyDNTPONIOPDYFEK-UHFFFAOYSA-M
MW166.20 g/mol
LogP0.56
Rot. Bonds2

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

4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 53249439) has the molecular formula C9H12NO2- and a molecular weight of 166.20 g/mol. Its IUPAC name is 4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID53249439
Molecular FormulaC9H12NO2-
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCc1c(C)[nH]c(C)c1C(=O)[O-]
InChIInChI=1S/C9H13NO2/c1-4-7-5(2)10-6(3)8(7)9(11)12/h10H,4H2,1-3H3,(H,11,12)/p-1
InChIKeyDNTPONIOPDYFEK-UHFFFAOYSA-M
XLogP0.56
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-ethyl-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 58024646
4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 71756338
ethyl 5-ethyl-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate;molecular hydrogen
CID 144616781
4-ethyl-2-methyl-5-prop-1-en-2-yl-1H-pyrrole-3-carboxylic acid
CID 143917610
1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone
CID 130006164
5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 7036230
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
disodium;3,4-diethylphthalate
CID 140970189
2-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)acetamide
CID 118683549
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)
CID 160653230
4,5-diethylpyridine-2,3-dicarboxylate
CID 172987071

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 53249439) is 4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCc1c(C)[nH]c(C)c1C(=O)[O-].
What is the InChIKey of 4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DNTPONIOPDYFEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2/c1-4-7-5(2)10-6(3)8(7)9(11)12/h10H,4H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 166.20 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53249439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).