4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile

C16H10N2O — CID 54363780

IUPAC4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile
SMILESN#Cc1ccc(C=C2C=Nc3ccccc3O2)cc1
InChIInChI=1S/C16H10N2O/c17-10-13-7-5-12(6-8-13)9-14-11-18-15-3-1-2-4-16(15)19-14/h1-9,11H
InChIKeyUOIKCVQXTKUQLH-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.69
Rot. Bonds1

About 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile

4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile (PubChem CID 54363780) has the molecular formula C16H10N2O and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile
PubChem CID54363780
Molecular FormulaC16H10N2O
Molecular Weight246.27 g/mol
Exact Mass246.08
IUPAC Name4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile
SMILESN#Cc1ccc(C=C2C=Nc3ccccc3O2)cc1
InChIInChI=1S/C16H10N2O/c17-10-13-7-5-12(6-8-13)9-14-11-18-15-3-1-2-4-16(15)19-14/h1-9,11H
InChIKeyUOIKCVQXTKUQLH-UHFFFAOYSA-N
XLogP3.69
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile
CID 177466610
azane;benzene-1,4-dicarbonitrile
CID 174336566
benzo[b][1,4]benzoxazepine-6-carbonitrile
CID 15629768
4-[(E)-3,4-dihydro-2H-pyridin-5-ylidenemethyl]benzonitrile
CID 13182844
4-[(E)-2-(2-iodophenyl)ethenyl]benzonitrile
CID 66772066
(14N)benzonitrile
CID 102268532
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
CID 75533680
CID 101083027
CID 101083027
4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile
CID 177397221
4-formylbenzonitrile;methane
CID 143070509
4-[(E)-2-(dimethylamino)ethenyl]benzonitrile
CID 75481575

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile?
The IUPAC name of 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile (CID 54363780) is 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile.
What is the SMILES notation for 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile?
The canonical SMILES for 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile is N#Cc1ccc(C=C2C=Nc3ccccc3O2)cc1.
What is the InChIKey of 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile?
The InChIKey is UOIKCVQXTKUQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O/c17-10-13-7-5-12(6-8-13)9-14-11-18-15-3-1-2-4-16(15)19-14/h1-9,11H.
What are the key properties of 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile?
4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile has a molecular weight of 246.27 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-benzoxazin-2-ylidenemethyl)benzonitrile is sourced from PubChem (CID 54363780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).