ethyl 1H-pyrrole-3-carboxylate

C7H9NO2 — CID 13070719

IUPACethyl 1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc[nH]c1
InChIInChI=1S/C7H9NO2/c1-2-10-7(9)6-3-4-8-5-6/h3-5,8H,2H2,1H3
InChIKeyICJYWDHNTMJKFP-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.19
Rot. Bonds2

About ethyl 1H-pyrrole-3-carboxylate

ethyl 1H-pyrrole-3-carboxylate (PubChem CID 13070719) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is ethyl 1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1H-pyrrole-3-carboxylate
PubChem CID13070719
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Nameethyl 1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc[nH]c1
InChIInChI=1S/C7H9NO2/c1-2-10-7(9)6-3-4-8-5-6/h3-5,8H,2H2,1H3
InChIKeyICJYWDHNTMJKFP-UHFFFAOYSA-N
XLogP1.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrole-3-carboxylic acid
CID 101030
Ethyl 2-methyl-3-pyrrolecarboxylate
CID 136747
Ethyl 4-methyl-1h-pyrrole-3-carboxylate
CID 235044
Diethyl 3,4-pyrroledicarboxylate
CID 688199
3,4-dimethyl 1H-pyrrole-3,4-dicarboxylate
CID 5087326
methyl 1H-pyrrole-3-carboxylate
CID 12361759
methyl 2-chloro-1H-pyrrole-3-carboxylate
CID 643372
tert-butyl 1H-pyrrole-3-carboxylate
CID 11171190
Methyl 1-acetyl-1H-pyrrole-3-carboxylate
CID 15628876
Ethyl 2-amino-1H-pyrrole-3-carboxylate
CID 12111022
ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 14370786
Pyrrole-3-Carboxylic Acid Hydrate
CID 45076181

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1H-pyrrole-3-carboxylate (CID 13070719) is ethyl 1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1H-pyrrole-3-carboxylate is CCOC(=O)c1cc[nH]c1.
What is the InChIKey of ethyl 1H-pyrrole-3-carboxylate?
The InChIKey is ICJYWDHNTMJKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-10-7(9)6-3-4-8-5-6/h3-5,8H,2H2,1H3.
What are the key properties of ethyl 1H-pyrrole-3-carboxylate?
ethyl 1H-pyrrole-3-carboxylate has a molecular weight of 139.15 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-pyrrole-3-carboxylate is sourced from PubChem (CID 13070719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).