(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane

C19H24INO — CID 126467817

IUPAC(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane
SMILESCI.O=C(/C=C/c1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO.CH3I/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18;1-2/h1-5,12,14-16H,6-11H2;1H3/b4-3+;
InChIKeyOCMXQULMXMEOFI-BJILWQEISA-N
MW409.31 g/mol
LogP4.93
Rot. Bonds3

About (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane

(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane (PubChem CID 126467817) has the molecular formula C19H24INO and a molecular weight of 409.31 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane
PubChem CID126467817
Molecular FormulaC19H24INO
Molecular Weight409.31 g/mol
Exact Mass409.09
IUPAC Name(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane
SMILESCI.O=C(/C=C/c1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO.CH3I/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18;1-2/h1-5,12,14-16H,6-11H2;1H3/b4-3+;
InChIKeyOCMXQULMXMEOFI-BJILWQEISA-N
XLogP4.93
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one
CID 3107899
(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
CID 20763924
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465005
(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one
CID 19571273
1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one
CID 23355088
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 72741547
tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
CID 54388748
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane?
The IUPAC name of (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane (CID 126467817) is (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane?
The canonical SMILES for (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane is CI.O=C(/C=C/c1cccnc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane?
The InChIKey is OCMXQULMXMEOFI-BJILWQEISA-N. The full InChI is InChI=1S/C18H21NO.CH3I/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18;1-2/h1-5,12,14-16H,6-11H2;1H3/b4-3+;.
What are the key properties of (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane?
(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane has a molecular weight of 409.31 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane is sourced from PubChem (CID 126467817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).