4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide

C12H16N2O3 — CID 4594554

IUPAC4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C12H16N2O3/c1-8(15)9-5-11(13-6-9)12(16)14-7-10-3-2-4-17-10/h5-6,10,13H,2-4,7H2,1H3,(H,14,16)
InChIKeyKNPXIMPGZBNZMJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.13
Rot. Bonds4

About 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide

4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide (PubChem CID 4594554) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
PubChem CID4594554
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C12H16N2O3/c1-8(15)9-5-11(13-6-9)12(16)14-7-10-3-2-4-17-10/h5-6,10,13H,2-4,7H2,1H3,(H,14,16)
InChIKeyKNPXIMPGZBNZMJ-UHFFFAOYSA-N
XLogP1.13
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide (CID 4594554) is 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is KNPXIMPGZBNZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(15)9-5-11(13-6-9)12(16)14-7-10-3-2-4-17-10/h5-6,10,13H,2-4,7H2,1H3,(H,14,16).
What are the key properties of 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide?
4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 236.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 4594554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).