2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile

C10H12N2O — CID 79109579

IUPAC2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile
SMILESCC(C)C(=O)c1ccn(CC#N)c1
InChIInChI=1S/C10H12N2O/c1-8(2)10(13)9-3-5-12(7-9)6-4-11/h3,5,7-8H,6H2,1-2H3
InChIKeyTWPFWJAMXNLLCZ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.85
Rot. Bonds3

About 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile

2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile (PubChem CID 79109579) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile
PubChem CID79109579
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile
SMILESCC(C)C(=O)c1ccn(CC#N)c1
InChIInChI=1S/C10H12N2O/c1-8(2)10(13)9-3-5-12(7-9)6-4-11/h3,5,7-8H,6H2,1-2H3
InChIKeyTWPFWJAMXNLLCZ-UHFFFAOYSA-N
XLogP1.85
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one
CID 79108641
1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79097506
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79172982
1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79108839
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
2-methyl-1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79109764
1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79097587
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109317
2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 107045406
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 105372607

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile (CID 79109579) is 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile is CC(C)C(=O)c1ccn(CC#N)c1.
What is the InChIKey of 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile?
The InChIKey is TWPFWJAMXNLLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-8(2)10(13)9-3-5-12(7-9)6-4-11/h3,5,7-8H,6H2,1-2H3.
What are the key properties of 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile?
2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile is sourced from PubChem (CID 79109579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).