2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile

C9H12N2 — CID 116927654

IUPAC2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile
SMILESCC(C)(C#N)Cc1ccc[nH]1
InChIInChI=1S/C9H12N2/c1-9(2,7-10)6-8-4-3-5-11-8/h3-5,11H,6H2,1-2H3
InChIKeyYKZWSVKSFGTNCQ-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.11
Rot. Bonds2

About 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile

2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile (PubChem CID 116927654) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile
PubChem CID116927654
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile
SMILESCC(C)(C#N)Cc1ccc[nH]1
InChIInChI=1S/C9H12N2/c1-9(2,7-10)6-8-4-3-5-11-8/h3-5,11H,6H2,1-2H3
InChIKeyYKZWSVKSFGTNCQ-UHFFFAOYSA-N
XLogP2.11
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile
CID 84751682
3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile
CID 91097264
N-methyl-2-(1H-pyrrol-2-yl)ethanimine
CID 118517392
2-prop-2-enyl-1H-pyrrole
CID 527534
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
3-(dimethylamino)-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile
CID 116910428
1-cyclopropyl-1,2-bis(1H-pyrrol-2-yl)ethanol
CID 57002372
2-methyl-5-(1H-pyrrol-2-yl)pentan-2-amine
CID 116925231
2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile
CID 116927724
2-prop-2-ynyl-1H-pyrrole
CID 12008703
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308
N,2-dimethyl-N-(1H-pyrrol-2-ylmethoxy)propan-2-amine
CID 163853856

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile (CID 116927654) is 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile is CC(C)(C#N)Cc1ccc[nH]1.
What is the InChIKey of 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile?
The InChIKey is YKZWSVKSFGTNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-9(2,7-10)6-8-4-3-5-11-8/h3-5,11H,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile?
2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile has a molecular weight of 148.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile is sourced from PubChem (CID 116927654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).