3-(azetidin-1-yl)-2-methylpropanenitrile

C7H12N2 — CID 130161753

IUPAC3-(azetidin-1-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1CCC1
InChIInChI=1S/C7H12N2/c1-7(5-8)6-9-3-2-4-9/h7H,2-4,6H2,1H3
InChIKeyHNCVIDXKDUCCBE-UHFFFAOYSA-N
MW124.19 g/mol
LogP0.85
Rot. Bonds2

About 3-(azetidin-1-yl)-2-methylpropanenitrile

3-(azetidin-1-yl)-2-methylpropanenitrile (PubChem CID 130161753) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(azetidin-1-yl)-2-methylpropanenitrile
PubChem CID130161753
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3-(azetidin-1-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1CCC1
InChIInChI=1S/C7H12N2/c1-7(5-8)6-9-3-2-4-9/h7H,2-4,6H2,1H3
InChIKeyHNCVIDXKDUCCBE-UHFFFAOYSA-N
XLogP0.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-2-methyl-3-morpholin-4-ylpropanenitrile
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3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile
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3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile
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3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile
CID 82020251
2-methyl-3-(4-triethylsilylpiperazin-1-yl)propanenitrile
CID 140660684
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile
CID 115559882
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
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3-(4-ethoxypiperidin-1-yl)-2-methylpropanenitrile
CID 61220882
3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
CID 106669465
3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile
CID 43367389
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(azetidin-1-yl)-2-methylpropanenitrile (CID 130161753) is 3-(azetidin-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(azetidin-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(azetidin-1-yl)-2-methylpropanenitrile is CC(C#N)CN1CCC1.
What is the InChIKey of 3-(azetidin-1-yl)-2-methylpropanenitrile?
The InChIKey is HNCVIDXKDUCCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-7(5-8)6-9-3-2-4-9/h7H,2-4,6H2,1H3.
What are the key properties of 3-(azetidin-1-yl)-2-methylpropanenitrile?
3-(azetidin-1-yl)-2-methylpropanenitrile has a molecular weight of 124.19 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 130161753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).