4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile

C23H16BrNO — CID 23583920

IUPAC4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile
SMILESN#Cc1ccc(C2(c3ccccc3)CC(=O)c3ccccc3C2Br)cc1
InChIInChI=1S/C23H16BrNO/c24-22-20-9-5-4-8-19(20)21(26)14-23(22,17-6-2-1-3-7-17)18-12-10-16(15-25)11-13-18/h1-13,22H,14H2
InChIKeyLOVZDIHOYPZLDV-UHFFFAOYSA-N
MW402.29 g/mol
LogP5.57
Rot. Bonds2

About 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile

4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile (PubChem CID 23583920) has the molecular formula C23H16BrNO and a molecular weight of 402.29 g/mol. Its IUPAC name is 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile
PubChem CID23583920
Molecular FormulaC23H16BrNO
Molecular Weight402.29 g/mol
Exact Mass401.04
IUPAC Name4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile
SMILESN#Cc1ccc(C2(c3ccccc3)CC(=O)c3ccccc3C2Br)cc1
InChIInChI=1S/C23H16BrNO/c24-22-20-9-5-4-8-19(20)21(26)14-23(22,17-6-2-1-3-7-17)18-12-10-16(15-25)11-13-18/h1-13,22H,14H2
InChIKeyLOVZDIHOYPZLDV-UHFFFAOYSA-N
XLogP5.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile
CID 101001916
4-[(1R,5R)-4-oxo-6-phenyl-1-bicyclo[3.1.0]hexanyl]benzonitrile
CID 101069205
(3R,4'bS,9'aS)-4'b-phenylspiro[2H-indene-3,10'-9aH-indeno[1,2-a]indene]-1,9'-dione
CID 92644227
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
(14N)benzonitrile
CID 102268532
3-bromo-2,3-dihydroinden-1-one
CID 11745912
cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile
CID 175860116
4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 25136970
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 67174441
bis(benzonitrile);dibromonickel
CID 22599309
4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile
CID 175140481

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile?
The IUPAC name of 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile (CID 23583920) is 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile?
The canonical SMILES for 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile is N#Cc1ccc(C2(c3ccccc3)CC(=O)c3ccccc3C2Br)cc1.
What is the InChIKey of 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile?
The InChIKey is LOVZDIHOYPZLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO/c24-22-20-9-5-4-8-19(20)21(26)14-23(22,17-6-2-1-3-7-17)18-12-10-16(15-25)11-13-18/h1-13,22H,14H2.
What are the key properties of 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile?
4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile has a molecular weight of 402.29 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 23583920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).