3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile

C10H16N2O — CID 80602256

IUPAC3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile
SMILESCC(CC#N)NC1CC2CCC1O2
InChIInChI=1S/C10H16N2O/c1-7(4-5-11)12-9-6-8-2-3-10(9)13-8/h7-10,12H,2-4,6H2,1H3
InChIKeyUGCBEERDVVWUHY-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.20
Rot. Bonds3

About 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile

3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile (PubChem CID 80602256) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile
PubChem CID80602256
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile
SMILESCC(CC#N)NC1CC2CCC1O2
InChIInChI=1S/C10H16N2O/c1-7(4-5-11)12-9-6-8-2-3-10(9)13-8/h7-10,12H,2-4,6H2,1H3
InChIKeyUGCBEERDVVWUHY-UHFFFAOYSA-N
XLogP1.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile (CID 80602256) is 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile is CC(CC#N)NC1CC2CCC1O2.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile?
The InChIKey is UGCBEERDVVWUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-7(4-5-11)12-9-6-8-2-3-10(9)13-8/h7-10,12H,2-4,6H2,1H3.
What are the key properties of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile?
3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile is sourced from PubChem (CID 80602256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).