1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone

C16H13ClINO — CID 102466798

IUPAC1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone
SMILESCC(=O)N1c2ccc(Cl)cc2C1(CI)c1ccccc1
InChIInChI=1S/C16H13ClINO/c1-11(20)19-15-8-7-13(17)9-14(15)16(19,10-18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyQODPGVMXSDENGK-UHFFFAOYSA-N
MW397.64 g/mol
LogP4.39
Rot. Bonds2

About 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone

1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone (PubChem CID 102466798) has the molecular formula C16H13ClINO and a molecular weight of 397.64 g/mol. Its IUPAC name is 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone
PubChem CID102466798
Molecular FormulaC16H13ClINO
Molecular Weight397.64 g/mol
Exact Mass396.97
IUPAC Name1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone
SMILESCC(=O)N1c2ccc(Cl)cc2C1(CI)c1ccccc1
InChIInChI=1S/C16H13ClINO/c1-11(20)19-15-8-7-13(17)9-14(15)16(19,10-18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyQODPGVMXSDENGK-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 54.39
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-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone
CID 102070490
1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone
CID 4637481
1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
CID 1381894
1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
CID 98169000
1-(3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl)-2,2,2-trifluoroethanone
CID 2835723
5-chloro-1-methyl-3,3-diphenyl-2H-indole-2-carbaldehyde
CID 11617196
1'-acetyl-5'-chlorospiro[cyclopropane-1,2'-indole]-3'-one
CID 12701924
(2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione
CID 134950718
2,7-dichloro-9-hexyl-9-phenylfluorene
CID 59711127
ethyl 2-(2,4-dichlorophenyl)-3-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 67711887
(2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one
CID 122377583
(4S)-6-chloro-4-methoxy-1-methyl-4-phenyl-3,1-benzoxazin-2-one
CID 162345531

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone?
The IUPAC name of 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone (CID 102466798) is 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone.
What is the SMILES notation for 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone?
The canonical SMILES for 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone is CC(=O)N1c2ccc(Cl)cc2C1(CI)c1ccccc1.
What is the InChIKey of 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone?
The InChIKey is QODPGVMXSDENGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO/c1-11(20)19-15-8-7-13(17)9-14(15)16(19,10-18)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone?
1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone has a molecular weight of 397.64 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone is sourced from PubChem (CID 102466798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).