2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile

C15H17ClINO — CID 163531856

IUPAC2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
SMILESCC1(C)C(I)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H17ClINO/c1-14(2)12(17)15(3,4)13(14)19-10-6-5-9(8-18)11(16)7-10/h5-7,12-13H,1-4H3
InChIKeyGGTDGJXZKRJZCP-UHFFFAOYSA-N
MW389.66 g/mol
LogP4.83
Rot. Bonds2

About 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile

2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile (PubChem CID 163531856) has the molecular formula C15H17ClINO and a molecular weight of 389.66 g/mol. Its IUPAC name is 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
PubChem CID163531856
Molecular FormulaC15H17ClINO
Molecular Weight389.66 g/mol
Exact Mass389.00
IUPAC Name2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
SMILESCC1(C)C(I)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H17ClINO/c1-14(2)12(17)15(3,4)13(14)19-10-6-5-9(8-18)11(16)7-10/h5-7,12-13H,1-4H3
InChIKeyGGTDGJXZKRJZCP-UHFFFAOYSA-N
XLogP4.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.66
LogP ≤ 54.83
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'}

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Related Compounds

2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 154629182
4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride
CID 126511606
4-[3-[(4-aminopiperidin-1-yl)amino]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 163853273
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide
CID 155671665
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile
CID 176845596
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56648414
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
CID 118881635
2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 166981390
2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176982931

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The IUPAC name of 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile (CID 163531856) is 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The canonical SMILES for 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile is CC1(C)C(I)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The InChIKey is GGTDGJXZKRJZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClINO/c1-14(2)12(17)15(3,4)13(14)19-10-6-5-9(8-18)11(16)7-10/h5-7,12-13H,1-4H3.
What are the key properties of 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile has a molecular weight of 389.66 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile is sourced from PubChem (CID 163531856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).