ethyl 2-methyl-3H-pyrrole-4-carboxylate

C8H11NO2 — CID 159437732

IUPACethyl 2-methyl-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CN=C(C)C1
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)9-5-7/h5H,3-4H2,1-2H3
InChIKeyDLJWBAICZFRJIC-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.30
Rot. Bonds2

About ethyl 2-methyl-3H-pyrrole-4-carboxylate

ethyl 2-methyl-3H-pyrrole-4-carboxylate (PubChem CID 159437732) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is ethyl 2-methyl-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3H-pyrrole-4-carboxylate
PubChem CID159437732
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameethyl 2-methyl-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CN=C(C)C1
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)9-5-7/h5H,3-4H2,1-2H3
InChIKeyDLJWBAICZFRJIC-UHFFFAOYSA-N
XLogP1.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
CID 58278635
2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
CID 58278577
ethyl 4H-indeno[1,2-b]pyridine-3-carboxylate
CID 141103661
ethyl 2-methyl-3H-1-benzazepine-4-carboxylate
CID 16751993
ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate
CID 141197324
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl 1,3,4-oxadiazole-2-carboxylate
CID 54358788
ethyl cycloundecene-1-carboxylate
CID 154164177
CID 11389679
CID 11389679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 2-methyl-3H-pyrrole-4-carboxylate (CID 159437732) is ethyl 2-methyl-3H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-3H-pyrrole-4-carboxylate is CCOC(=O)C1=CN=C(C)C1.
What is the InChIKey of ethyl 2-methyl-3H-pyrrole-4-carboxylate?
The InChIKey is DLJWBAICZFRJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)9-5-7/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-methyl-3H-pyrrole-4-carboxylate?
ethyl 2-methyl-3H-pyrrole-4-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 159437732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).