(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one

C17H22N2O — CID 7064999

IUPAC(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(N/N=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C17H22N2O/c1-11-5-7-12(8-6-11)18-19-14-13-9-10-17(4,15(14)20)16(13,2)3/h5-8,13,18H,9-10H2,1-4H3/b19-14-/t13-,17+/m0/s1
InChIKeyOMEHLZUCPPWSTF-RRLYQCPRSA-N
MW270.38 g/mol
LogP3.79
Rot. Bonds2

About (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one

(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 7064999) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID7064999
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(N/N=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C17H22N2O/c1-11-5-7-12(8-6-11)18-19-14-13-9-10-17(4,15(14)20)16(13,2)3/h5-8,13,18H,9-10H2,1-4H3/b19-14-/t13-,17+/m0/s1
InChIKeyOMEHLZUCPPWSTF-RRLYQCPRSA-N
XLogP3.79
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 7073857
ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate
CID 23309396
(3E)-1,7,7-trimethyl-3-(methylhydrazinylidene)bicyclo[2.2.1]heptan-2-one
CID 102377379
1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 3698134
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
CID 611586
(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 6037975
(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102191438
1,7,7-trimethyl-3-[methyl(phenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 3769781
(1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one
CID 10262951
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 161198734

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one (CID 7064999) is (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one is Cc1ccc(N/N=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1.
What is the InChIKey of (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is OMEHLZUCPPWSTF-RRLYQCPRSA-N. The full InChI is InChI=1S/C17H22N2O/c1-11-5-7-12(8-6-11)18-19-14-13-9-10-17(4,15(14)20)16(13,2)3/h5-8,13,18H,9-10H2,1-4H3/b19-14-/t13-,17+/m0/s1.
What are the key properties of (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one?
(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 270.38 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7064999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).