1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one

C15H14INO — CID 79784821

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one
SMILESCc1cc(=O)n(CC2Cc3ccccc32)cc1I
InChIInChI=1S/C15H14INO/c1-10-6-15(18)17(9-14(10)16)8-12-7-11-4-2-3-5-13(11)12/h2-6,9,12H,7-8H2,1H3
InChIKeyMVEOKAKCGBCVGC-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.10
Rot. Bonds2

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one (PubChem CID 79784821) has the molecular formula C15H14INO and a molecular weight of 351.19 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one
PubChem CID79784821
Molecular FormulaC15H14INO
Molecular Weight351.19 g/mol
Exact Mass351.01
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one
SMILESCc1cc(=O)n(CC2Cc3ccccc32)cc1I
InChIInChI=1S/C15H14INO/c1-10-6-15(18)17(9-14(10)16)8-12-7-11-4-2-3-5-13(11)12/h2-6,9,12H,7-8H2,1H3
InChIKeyMVEOKAKCGBCVGC-UHFFFAOYSA-N
XLogP3.10
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one with MolForge

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylimidazol-2-amine
CID 106575971
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one
CID 116622648
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylindole
CID 116620411
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylbenzimidazol-2-one
CID 116621220
5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione
CID 80649761
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 66410193
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide
CID 81342287
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one
CID 103961790
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid
CID 66419533
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
5-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-pyrimidine-2,4-dione
CID 80642785
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
CID 115780262

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one (CID 79784821) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one is Cc1cc(=O)n(CC2Cc3ccccc32)cc1I.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one?
The InChIKey is MVEOKAKCGBCVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO/c1-10-6-15(18)17(9-14(10)16)8-12-7-11-4-2-3-5-13(11)12/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one has a molecular weight of 351.19 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one is sourced from PubChem (CID 79784821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).