2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole

C10H17IN2O — CID 114771629

IUPAC2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(I)o1)CC(C)(C)C
InChIInChI=1S/C10H17IN2O/c1-7(6-10(2,3)4)5-8-12-13-9(11)14-8/h7H,5-6H2,1-4H3
InChIKeyADZIGDDRHGOTAZ-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.29
Rot. Bonds3

About 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole

2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole (PubChem CID 114771629) has the molecular formula C10H17IN2O and a molecular weight of 308.16 g/mol. Its IUPAC name is 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole
PubChem CID114771629
Molecular FormulaC10H17IN2O
Molecular Weight308.16 g/mol
Exact Mass308.04
IUPAC Name2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(I)o1)CC(C)(C)C
InChIInChI=1S/C10H17IN2O/c1-7(6-10(2,3)4)5-8-12-13-9(11)14-8/h7H,5-6H2,1-4H3
InChIKeyADZIGDDRHGOTAZ-UHFFFAOYSA-N
XLogP3.29
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
CID 102661256
4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid
CID 114373050
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid
CID 125452466
5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine
CID 104728776
2-iodo-5-(2-methoxyethyl)-1,3,4-oxadiazole
CID 114771639
3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115399568
2-(3-ethoxypropyl)-5-iodo-1,3,4-oxadiazole
CID 114771817
N',N'-dimethyl-1-[5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635083
N-ethyl-2-[5-(2,4,4-trimethylpentyl)-1,3-oxazol-2-yl]ethanamine
CID 65183100
3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
CID 55205851
2-iodo-5-(3-methylbutan-2-yl)-1,3,4-oxadiazole
CID 114771691

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole?
The IUPAC name of 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole (CID 114771629) is 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole is CC(Cc1nnc(I)o1)CC(C)(C)C.
What is the InChIKey of 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole?
The InChIKey is ADZIGDDRHGOTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O/c1-7(6-10(2,3)4)5-8-12-13-9(11)14-8/h7H,5-6H2,1-4H3.
What are the key properties of 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole?
2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole has a molecular weight of 308.16 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole is sourced from PubChem (CID 114771629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).