2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile

C16H16N2O — CID 100523120

IUPAC2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile
SMILESCC(=O)c1cc(C)n(-c2ccc(CC#N)cc2)c1C
InChIInChI=1S/C16H16N2O/c1-11-10-16(13(3)19)12(2)18(11)15-6-4-14(5-7-15)8-9-17/h4-7,10H,8H2,1-3H3
InChIKeyBOCVQQHBHOPFIG-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.36
Rot. Bonds3

About 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile

2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile (PubChem CID 100523120) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile
PubChem CID100523120
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile
SMILESCC(=O)c1cc(C)n(-c2ccc(CC#N)cc2)c1C
InChIInChI=1S/C16H16N2O/c1-11-10-16(13(3)19)12(2)18(11)15-6-4-14(5-7-15)8-9-17/h4-7,10H,8H2,1-3H3
InChIKeyBOCVQQHBHOPFIG-UHFFFAOYSA-N
XLogP3.36
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,6-dimethyl-4-oxo-1-pyridinyl)phenyl]acetonitrile
CID 79884933
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 39439431
1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile
CID 90653743
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 114253051
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
CID 4962802
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 23008610
1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
CID 146154363

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile (CID 100523120) is 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile is CC(=O)c1cc(C)n(-c2ccc(CC#N)cc2)c1C.
What is the InChIKey of 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile?
The InChIKey is BOCVQQHBHOPFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-10-16(13(3)19)12(2)18(11)15-6-4-14(5-7-15)8-9-17/h4-7,10H,8H2,1-3H3.
What are the key properties of 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile?
2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 100523120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).