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

C17H19IO — CID 141072219

IUPAC(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C\c3cccc(I)c3)C1=O)C2(C)C
InChIInChI=1S/C17H19IO/c1-16(2)14-7-8-17(16,3)15(19)13(14)10-11-5-4-6-12(18)9-11/h4-6,9-10,14H,7-8H2,1-3H3/b13-10+
InChIKeyCGZAXTVRNRSPGK-JLHYYAGUSA-N
MW366.24 g/mol
LogP4.70
Rot. Bonds1

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

(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 141072219) has the molecular formula C17H19IO and a molecular weight of 366.24 g/mol. Its IUPAC name is (3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID141072219
Molecular FormulaC17H19IO
Molecular Weight366.24 g/mol
Exact Mass366.05
IUPAC Name(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C\c3cccc(I)c3)C1=O)C2(C)C
InChIInChI=1S/C17H19IO/c1-16(2)14-7-8-17(16,3)15(19)13(14)10-11-5-4-6-12(18)9-11/h4-6,9-10,14H,7-8H2,1-3H3/b13-10+
InChIKeyCGZAXTVRNRSPGK-JLHYYAGUSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
CID 73457325
(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
methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
CID 173167649
trimethyl-[2-methyl-4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 98048578
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081
trimethyl-[4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 50935404
(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 143433300
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 131869428
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 161198734
4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 15349051

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 141072219) is (3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(/C(=C\c3cccc(I)c3)C1=O)C2(C)C.
What is the InChIKey of (3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is CGZAXTVRNRSPGK-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H19IO/c1-16(2)14-7-8-17(16,3)15(19)13(14)10-11-5-4-6-12(18)9-11/h4-6,9-10,14H,7-8H2,1-3H3/b13-10+.
What are the key properties of (3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 366.24 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 141072219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).