(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate

C8H11NO3 — CID 135170500

IUPAC(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate
SMILESCC(=O)OC1C=C(C)C(=O)N1C
InChIInChI=1S/C8H11NO3/c1-5-4-7(12-6(2)10)9(3)8(5)11/h4,7H,1-3H3
InChIKeyTXVRCFDBLVDADC-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.29
Rot. Bonds1

About (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate

(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate (PubChem CID 135170500) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate.

Molecular Properties

Compound Name(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate
PubChem CID135170500
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate
SMILESCC(=O)OC1C=C(C)C(=O)N1C
InChIInChI=1S/C8H11NO3/c1-5-4-7(12-6(2)10)9(3)8(5)11/h4,7H,1-3H3
InChIKeyTXVRCFDBLVDADC-UHFFFAOYSA-N
XLogP0.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate?
The IUPAC name of (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate (CID 135170500) is (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate.
What is the SMILES notation for (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate?
The canonical SMILES for (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate is CC(=O)OC1C=C(C)C(=O)N1C.
What is the InChIKey of (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate?
The InChIKey is TXVRCFDBLVDADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5-4-7(12-6(2)10)9(3)8(5)11/h4,7H,1-3H3.
What are the key properties of (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate?
(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate has a molecular weight of 169.18 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate is sourced from PubChem (CID 135170500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).