2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile

C12H18N2O — CID 116791255

IUPAC2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile
SMILESCOCC(C)n1c(C)cc(CC#N)c1C
InChIInChI=1S/C12H18N2O/c1-9-7-12(5-6-13)11(3)14(9)10(2)8-15-4/h7,10H,5,8H2,1-4H3
InChIKeySWUAJMNDRWHRBY-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.38
Rot. Bonds4

About 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile

2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile (PubChem CID 116791255) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile
PubChem CID116791255
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile
SMILESCOCC(C)n1c(C)cc(CC#N)c1C
InChIInChI=1S/C12H18N2O/c1-9-7-12(5-6-13)11(3)14(9)10(2)8-15-4/h7,10H,5,8H2,1-4H3
InChIKeySWUAJMNDRWHRBY-UHFFFAOYSA-N
XLogP2.38
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile (CID 116791255) is 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile is COCC(C)n1c(C)cc(CC#N)c1C.
What is the InChIKey of 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The InChIKey is SWUAJMNDRWHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-9-7-12(5-6-13)11(3)14(9)10(2)8-15-4/h7,10H,5,8H2,1-4H3.
What are the key properties of 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile has a molecular weight of 206.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]acetonitrile is sourced from PubChem (CID 116791255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).