(1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile

C18H13Br2NO — CID 124932522

IUPAC(1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile
SMILESN#C[C@H]1[C@H](Br)[C@H](Br)c2ccccc2[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C18H13Br2NO/c19-16-13-9-5-4-8-12(13)15(14(10-21)17(16)20)18(22)11-6-2-1-3-7-11/h1-9,14-17H/t14-,15-,16-,17+/m1/s1
InChIKeyOUUVCVLNYJJKPE-VQHPVUNQSA-N
MW419.12 g/mol
LogP5.01
Rot. Bonds2

About (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile

(1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile (PubChem CID 124932522) has the molecular formula C18H13Br2NO and a molecular weight of 419.12 g/mol. Its IUPAC name is (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile
PubChem CID124932522
Molecular FormulaC18H13Br2NO
Molecular Weight419.12 g/mol
Exact Mass416.94
IUPAC Name(1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile
SMILESN#C[C@H]1[C@H](Br)[C@H](Br)c2ccccc2[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C18H13Br2NO/c19-16-13-9-5-4-8-12(13)15(14(10-21)17(16)20)18(22)11-6-2-1-3-7-11/h1-9,14-17H/t14-,15-,16-,17+/m1/s1
InChIKeyOUUVCVLNYJJKPE-VQHPVUNQSA-N
XLogP5.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.12
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzoylbicyclo[2.2.1]heptane-2-carbonitrile
CID 3577585
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
2-hydroxy-3-oxo-2,3-diphenylpropanenitrile
CID 87277841
9,10-dihydroacridin-9-yl(phenyl)methanone
CID 59539896
phenyl(trichlorostannyl)methanone
CID 141241869
(2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate
CID 121013931
(1R,5R)-6-benzoyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 98083117
(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 45102125
(2-chloro-3-cyanocyclopropyl) benzoate
CID 67366525
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 11405427
phenyl-[(1R,10S,11R)-11-tetracyclo[8.7.1.02,7.012,17]octadeca-2,4,6,8,12,14,16-heptaenyl]methanone
CID 135031279

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile (CID 124932522) is (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile is N#C[C@H]1[C@H](Br)[C@H](Br)c2ccccc2[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is OUUVCVLNYJJKPE-VQHPVUNQSA-N. The full InChI is InChI=1S/C18H13Br2NO/c19-16-13-9-5-4-8-12(13)15(14(10-21)17(16)20)18(22)11-6-2-1-3-7-11/h1-9,14-17H/t14-,15-,16-,17+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile?
(1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 419.12 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 124932522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).