4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile

C19H16N2O2 — CID 153386827

IUPAC4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile
SMILESCC(=O)c1cc(C#CC2COC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H16N2O2/c1-13-19(14(2)22)9-18(8-5-16-11-23-12-16)21(13)17-6-3-15(10-20)4-7-17/h3-4,6-7,9,16H,11-12H2,1-2H3
InChIKeyAEMQHMWMIWDCMM-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.86
Rot. Bonds2

About 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile

4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile (PubChem CID 153386827) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile
PubChem CID153386827
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile
SMILESCC(=O)c1cc(C#CC2COC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H16N2O2/c1-13-19(14(2)22)9-18(8-5-16-11-23-12-16)21(13)17-6-3-15(10-20)4-7-17/h3-4,6-7,9,16H,11-12H2,1-2H3
InChIKeyAEMQHMWMIWDCMM-UHFFFAOYSA-N
XLogP2.86
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile (CID 153386827) is 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile is CC(=O)c1cc(C#CC2COC2)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile?
The InChIKey is AEMQHMWMIWDCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-13-19(14(2)22)9-18(8-5-16-11-23-12-16)21(13)17-6-3-15(10-20)4-7-17/h3-4,6-7,9,16H,11-12H2,1-2H3.
What are the key properties of 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile?
4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).