(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C22H24N2O — CID 102191438

IUPAC(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=N\N(c3ccccc3)c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C22H24N2O/c1-21(2)18-14-15-22(21,3)20(25)19(18)23-24(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/b23-19+
InChIKeyKTKJSIWKLRNGJB-FCDQGJHFSA-N
MW332.45 g/mol
LogP5.21
Rot. Bonds3

About (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 102191438) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID102191438
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=N\N(c3ccccc3)c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C22H24N2O/c1-21(2)18-14-15-22(21,3)20(25)19(18)23-24(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/b23-19+
InChIKeyKTKJSIWKLRNGJB-FCDQGJHFSA-N
XLogP5.21
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,7,7-trimethyl-3-[methyl(phenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 3769781
1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
CID 611586
(1R,3Z,4S)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 51663067
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158961
1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 3698134
(3E)-1,7,7-trimethyl-3-(methylhydrazinylidene)bicyclo[2.2.1]heptan-2-one
CID 102377379
benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)
CID 159226185
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(1R,4S)-1,7,7-trimethyl-2-N,3-N-diphenylbicyclo[2.2.1]heptane-2,3-diimine
CID 11273162
thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 174847205
(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 7064999

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 102191438) is (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(/C(=N\N(c3ccccc3)c3ccccc3)C1=O)C2(C)C.
What is the InChIKey of (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is KTKJSIWKLRNGJB-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H24N2O/c1-21(2)18-14-15-22(21,3)20(25)19(18)23-24(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/b23-19+.
What are the key properties of (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 332.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 102191438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).