1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one

C16H19NO — CID 54284598

IUPAC1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccccn3)C1=O)C2(C)C
InChIInChI=1S/C16H19NO/c1-15(2)13-7-8-16(15,3)14(18)12(13)10-11-6-4-5-9-17-11/h4-6,9-10,13H,7-8H2,1-3H3
InChIKeyRTFDFZZMCNDRTP-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.49
Rot. Bonds1

About 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one (PubChem CID 54284598) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one
PubChem CID54284598
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccccn3)C1=O)C2(C)C
InChIInChI=1S/C16H19NO/c1-15(2)13-7-8-16(15,3)14(18)12(13)10-11-6-4-5-9-17-11/h4-6,9-10,13H,7-8H2,1-3H3
InChIKeyRTFDFZZMCNDRTP-UHFFFAOYSA-N
XLogP3.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030
(1R,3Z,4S)-1,7,7-trimethyl-3-[(3Z)-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propylidene]bicyclo[2.2.1]heptan-2-one
CID 93474253
(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
CID 22524736
1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 131869428
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081
(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 141072219
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 161198734
(1S,3Z,4R)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158988
(3E)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59931498
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one (CID 54284598) is 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one is CC12CCC(C(=Cc3ccccn3)C1=O)C2(C)C.
What is the InChIKey of 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one?
The InChIKey is RTFDFZZMCNDRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-15(2)13-7-8-16(15,3)14(18)12(13)10-11-6-4-5-9-17-11/h4-6,9-10,13H,7-8H2,1-3H3.
What are the key properties of 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one has a molecular weight of 241.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 54284598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).