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

C18H16N2O — CID 133456598

IUPAC4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCC1Cc2ccccc21
InChIInChI=1S/C18H16N2O/c1-12(21)16-7-6-13(10-19)8-18(16)20-11-15-9-14-4-2-3-5-17(14)15/h2-8,15,20H,9,11H2,1H3
InChIKeyJPSLLXYBEAWHBS-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.51
Rot. Bonds4

About 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile

4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile (PubChem CID 133456598) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
PubChem CID133456598
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCC1Cc2ccccc21
InChIInChI=1S/C18H16N2O/c1-12(21)16-7-6-13(10-19)8-18(16)20-11-15-9-14-4-2-3-5-17(14)15/h2-8,15,20H,9,11H2,1H3
InChIKeyJPSLLXYBEAWHBS-UHFFFAOYSA-N
XLogP3.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 66419876
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid
CID 81282709
4-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile
CID 133457407
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline
CID 66419675

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile?
The IUPAC name of 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile (CID 133456598) is 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile?
The canonical SMILES for 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile is CC(=O)c1ccc(C#N)cc1NCC1Cc2ccccc21.
What is the InChIKey of 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile?
The InChIKey is JPSLLXYBEAWHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-12(21)16-7-6-13(10-19)8-18(16)20-11-15-9-14-4-2-3-5-17(14)15/h2-8,15,20H,9,11H2,1H3.
What are the key properties of 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile?
4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile is sourced from PubChem (CID 133456598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).