3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile

C8H12N2O — CID 130659310

IUPAC3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile
SMILESCC1(C)CN(C(=O)CC#N)C1
InChIInChI=1S/C8H12N2O/c1-8(2)5-10(6-8)7(11)3-4-9/h3,5-6H2,1-2H3
InChIKeyWPCASDHOXCLKFR-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.77
Rot. Bonds1

About 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile

3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile (PubChem CID 130659310) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile
PubChem CID130659310
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile
SMILESCC1(C)CN(C(=O)CC#N)C1
InChIInChI=1S/C8H12N2O/c1-8(2)5-10(6-8)7(11)3-4-9/h3,5-6H2,1-2H3
InChIKeyWPCASDHOXCLKFR-UHFFFAOYSA-N
XLogP0.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile (CID 130659310) is 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile is CC1(C)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile?
The InChIKey is WPCASDHOXCLKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-8(2)5-10(6-8)7(11)3-4-9/h3,5-6H2,1-2H3.
What are the key properties of 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile?
3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile has a molecular weight of 152.20 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 130659310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).