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

C10H13NO3 — CID 25219910

IUPACethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)[nH]c1C
InChIInChI=1S/C10H13NO3/c1-4-14-10(13)8-5-9(7(3)12)11-6(8)2/h5,11H,4H2,1-3H3
InChIKeyDBHJKDODZRFMQN-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.70
Rot. Bonds3

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

ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 25219910) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID25219910
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)[nH]c1C
InChIInChI=1S/C10H13NO3/c1-4-14-10(13)8-5-9(7(3)12)11-6(8)2/h5,11H,4H2,1-3H3
InChIKeyDBHJKDODZRFMQN-UHFFFAOYSA-N
XLogP1.70
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
CID 45378502
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 972820
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 121015696
ethyl 5-methoxy-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 69225135
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
ethyl 5-acetyl-1H-pyrrole-3-carboxylate
CID 58465732
CID 88942166
CID 88942166
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 125472108

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate (CID 25219910) is ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(C(C)=O)[nH]c1C.
What is the InChIKey of ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is DBHJKDODZRFMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-14-10(13)8-5-9(7(3)12)11-6(8)2/h5,11H,4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 25219910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).