2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile

C16H16N2O5 — CID 3157561

IUPAC2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1OC
InChIInChI=1S/C16H16N2O5/c1-9(19)13-14(18(7-6-17)16(21)15(13)20)10-4-5-11(22-2)12(8-10)23-3/h4-5,8,14,20H,7H2,1-3H3
InChIKeyRCUDYVRDZABMKL-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.51
Rot. Bonds5

About 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile

2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile (PubChem CID 3157561) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile
PubChem CID3157561
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1OC
InChIInChI=1S/C16H16N2O5/c1-9(19)13-14(18(7-6-17)16(21)15(13)20)10-4-5-11(22-2)12(8-10)23-3/h4-5,8,14,20H,7H2,1-3H3
InChIKeyRCUDYVRDZABMKL-UHFFFAOYSA-N
XLogP1.51
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 778013
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 3151228
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 7082644
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7082647
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 648095
(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1364706
3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
3-acetyl-2-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2891205
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 7098587
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 660560
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile?
The IUPAC name of 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile (CID 3157561) is 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1OC.
What is the InChIKey of 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile?
The InChIKey is RCUDYVRDZABMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-9(19)13-14(18(7-6-17)16(21)15(13)20)10-4-5-11(22-2)12(8-10)23-3/h4-5,8,14,20H,7H2,1-3H3.
What are the key properties of 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile?
2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile has a molecular weight of 316.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile is sourced from PubChem (CID 3157561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).