1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone

C16H14INO — CID 102070490

IUPAC1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone
SMILESCC(=O)N1c2ccccc2C1(CI)c1ccccc1
InChIInChI=1S/C16H14INO/c1-12(19)18-15-10-6-5-9-14(15)16(18,11-17)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyOYCXFYOLFKKQGC-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.73
Rot. Bonds2

About 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone

1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone (PubChem CID 102070490) has the molecular formula C16H14INO and a molecular weight of 363.20 g/mol. Its IUPAC name is 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone.

Molecular Properties

Compound Name1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone
PubChem CID102070490
Molecular FormulaC16H14INO
Molecular Weight363.20 g/mol
Exact Mass363.01
IUPAC Name1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone
SMILESCC(=O)N1c2ccccc2C1(CI)c1ccccc1
InChIInChI=1S/C16H14INO/c1-12(19)18-15-10-6-5-9-14(15)16(18,11-17)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyOYCXFYOLFKKQGC-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone
CID 102466798
1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone
CID 4637481
1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinoline-3-carboxamide
CID 173105280
1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
CID 1381894
(2R)-1-acetyl-2-(2-bromophenyl)-2-prop-2-enylindol-3-one
CID 122377588
1-(2,2,4-trimethylquinolin-1-yl)ethanone
CID 698299
1-(1,1-dichloro-2,2,7b-trimethyl-1aH-cyclopropa[c]quinolin-3-yl)ethanone
CID 3090974
1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 1068426
1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
CID 98169000
1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone
CID 10059772
1-acetyl-3',3'-diphenylspiro[indole-3,2'-oxetane]-2-one
CID 10737820
1-acetyl-3,3-diethylindol-2-one
CID 59379162

Frequently Asked Questions

What is the IUPAC name of 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone?
The IUPAC name of 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone (CID 102070490) is 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone.
What is the SMILES notation for 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone?
The canonical SMILES for 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone is CC(=O)N1c2ccccc2C1(CI)c1ccccc1.
What is the InChIKey of 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone?
The InChIKey is OYCXFYOLFKKQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO/c1-12(19)18-15-10-6-5-9-14(15)16(18,11-17)13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone?
1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone has a molecular weight of 363.20 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone is sourced from PubChem (CID 102070490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).