4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile

C14H16N2O — CID 79674788

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile
SMILESN#CC1CN(CC2Cc3ccccc32)CCO1
InChIInChI=1S/C14H16N2O/c15-8-13-10-16(5-6-17-13)9-12-7-11-3-1-2-4-14(11)12/h1-4,12-13H,5-7,9-10H2
InChIKeyKEYZNBNHHBEXMB-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.55
Rot. Bonds2

About 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile (PubChem CID 79674788) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile
PubChem CID79674788
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile
SMILESN#CC1CN(CC2Cc3ccccc32)CCO1
InChIInChI=1S/C14H16N2O/c15-8-13-10-16(5-6-17-13)9-12-7-11-3-1-2-4-14(11)12/h1-4,12-13H,5-7,9-10H2
InChIKeyKEYZNBNHHBEXMB-UHFFFAOYSA-N
XLogP1.55
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile (CID 79674788) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile is N#CC1CN(CC2Cc3ccccc32)CCO1.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile?
The InChIKey is KEYZNBNHHBEXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-8-13-10-16(5-6-17-13)9-12-7-11-3-1-2-4-14(11)12/h1-4,12-13H,5-7,9-10H2.
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)morpholine-2-carbonitrile is sourced from PubChem (CID 79674788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).