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

C16H14N2 — CID 66419876

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCC2Cc3ccccc32)c1
InChIInChI=1S/C16H14N2/c17-10-12-4-3-6-15(8-12)18-11-14-9-13-5-1-2-7-16(13)14/h1-8,14,18H,9,11H2
InChIKeyJXKBCLONWWGNDP-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.31
Rot. Bonds3

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

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile (PubChem CID 66419876) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
PubChem CID66419876
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCC2Cc3ccccc32)c1
InChIInChI=1S/C16H14N2/c17-10-12-4-3-6-15(8-12)18-11-14-9-13-5-1-2-7-16(13)14/h1-8,14,18H,9,11H2
InChIKeyJXKBCLONWWGNDP-UHFFFAOYSA-N
XLogP3.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 133456598
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
CID 66419291
3-(1,4-dioxan-2-ylmethylamino)benzonitrile
CID 102815503
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile
CID 80509990
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
CID 66417729
3-(oxolan-3-ylmethylamino)benzonitrile
CID 43194445
3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine
CID 66396181
3-(cyclohex-3-en-1-ylmethylamino)benzonitrile
CID 43201265
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid
CID 81282709
3-(1,3-dioxan-4-ylmethylamino)benzonitrile
CID 81102664
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-diethylaniline
CID 66418127
4-(2,3-dihydro-1H-inden-1-ylmethylamino)pyridine-2,6-dicarbonitrile
CID 167951160

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile (CID 66419876) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile is N#Cc1cccc(NCC2Cc3ccccc32)c1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile?
The InChIKey is JXKBCLONWWGNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c17-10-12-4-3-6-15(8-12)18-11-14-9-13-5-1-2-7-16(13)14/h1-8,14,18H,9,11H2.
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile has a molecular weight of 234.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile is sourced from PubChem (CID 66419876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).