9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile

C18H23BrINO — CID 171078454

IUPAC9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
SMILESCC(C)(C#N)CCCCC(C)(C(=O)CBr)c1cccc(I)c1
InChIInChI=1S/C18H23BrINO/c1-17(2,13-21)9-4-5-10-18(3,16(22)12-19)14-7-6-8-15(20)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3
InChIKeyZVSWUOZLICDNOO-UHFFFAOYSA-N
MW476.20 g/mol
LogP5.62
Rot. Bonds8

About 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile

9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile (PubChem CID 171078454) has the molecular formula C18H23BrINO and a molecular weight of 476.20 g/mol. Its IUPAC name is 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile.

Molecular Properties

Compound Name9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
PubChem CID171078454
Molecular FormulaC18H23BrINO
Molecular Weight476.20 g/mol
Exact Mass475.00
IUPAC Name9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
SMILESCC(C)(C#N)CCCCC(C)(C(=O)CBr)c1cccc(I)c1
InChIInChI=1S/C18H23BrINO/c1-17(2,13-21)9-4-5-10-18(3,16(22)12-19)14-7-6-8-15(20)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3
InChIKeyZVSWUOZLICDNOO-UHFFFAOYSA-N
XLogP5.62
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.20
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
CID 171076997
1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
CID 171078953
2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
CID 174251344
1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane
CID 171079168
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
CID 171078820
1-bromo-3-methyl-3-phenylhept-6-en-2-one
CID 167504728
2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
CID 176852604
2-(3-iodophenyl)-2-methylpent-4-enenitrile
CID 117049281
benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
CID 171078353
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid
CID 174252401

Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile?
The IUPAC name of 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile (CID 171078454) is 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile.
What is the SMILES notation for 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile?
The canonical SMILES for 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile is CC(C)(C#N)CCCCC(C)(C(=O)CBr)c1cccc(I)c1.
What is the InChIKey of 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile?
The InChIKey is ZVSWUOZLICDNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrINO/c1-17(2,13-21)9-4-5-10-18(3,16(22)12-19)14-7-6-8-15(20)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3.
What are the key properties of 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile?
9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile has a molecular weight of 476.20 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile is sourced from PubChem (CID 171078454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).