4-propanoyl-1H-pyrrole-2-carboxylate

C8H8NO3- — CID 7062351

IUPAC4-propanoyl-1H-pyrrole-2-carboxylate
SMILESCCC(=O)c1c[nH]c(C(=O)[O-])c1
InChIInChI=1S/C8H9NO3/c1-2-7(10)5-3-6(8(11)12)9-4-5/h3-4,9H,2H2,1H3,(H,11,12)/p-1
InChIKeyZCFLLRUDRAKKFL-UHFFFAOYSA-M
MW166.16 g/mol
LogP-0.03
Rot. Bonds3

About 4-propanoyl-1H-pyrrole-2-carboxylate

4-propanoyl-1H-pyrrole-2-carboxylate (PubChem CID 7062351) has the molecular formula C8H8NO3- and a molecular weight of 166.16 g/mol. Its IUPAC name is 4-propanoyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-propanoyl-1H-pyrrole-2-carboxylate
PubChem CID7062351
Molecular FormulaC8H8NO3-
Molecular Weight166.16 g/mol
Exact Mass166.05
IUPAC Name4-propanoyl-1H-pyrrole-2-carboxylate
SMILESCCC(=O)c1c[nH]c(C(=O)[O-])c1
InChIInChI=1S/C8H9NO3/c1-2-7(10)5-3-6(8(11)12)9-4-5/h3-4,9H,2H2,1H3,(H,11,12)/p-1
InChIKeyZCFLLRUDRAKKFL-UHFFFAOYSA-M
XLogP-0.03
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propanoyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-propanoyl-1H-pyrrole-2-carboxylate (CID 7062351) is 4-propanoyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-propanoyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-propanoyl-1H-pyrrole-2-carboxylate is CCC(=O)c1c[nH]c(C(=O)[O-])c1.
What is the InChIKey of 4-propanoyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZCFLLRUDRAKKFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO3/c1-2-7(10)5-3-6(8(11)12)9-4-5/h3-4,9H,2H2,1H3,(H,11,12)/p-1.
What are the key properties of 4-propanoyl-1H-pyrrole-2-carboxylate?
4-propanoyl-1H-pyrrole-2-carboxylate has a molecular weight of 166.16 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7062351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).