2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile

C17H16N2 — CID 107107023

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1Cc2ccccc21
InChIInChI=1S/C17H16N2/c1-12-5-4-7-14(10-18)17(12)19-11-15-9-13-6-2-3-8-16(13)15/h2-8,15,19H,9,11H2,1H3
InChIKeyLIGIMYJPXUBWQU-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.62
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile (PubChem CID 107107023) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile
PubChem CID107107023
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1Cc2ccccc21
InChIInChI=1S/C17H16N2/c1-12-5-4-7-14(10-18)17(12)19-11-15-9-13-6-2-3-8-16(13)15/h2-8,15,19H,9,11H2,1H3
InChIKeyLIGIMYJPXUBWQU-UHFFFAOYSA-N
XLogP3.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile (CID 107107023) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile is Cc1cccc(C#N)c1NCC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile?
The InChIKey is LIGIMYJPXUBWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-12-5-4-7-14(10-18)17(12)19-11-15-9-13-6-2-3-8-16(13)15/h2-8,15,19H,9,11H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile has a molecular weight of 248.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile is sourced from PubChem (CID 107107023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).