2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide

C9H15IN4O — CID 148785658

IUPAC2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide
SMILESCC(C)(CC(C)(C)c1nn[nH]n1)C(=O)I
InChIInChI=1S/C9H15IN4O/c1-8(2,6(10)15)5-9(3,4)7-11-13-14-12-7/h5H2,1-4H3,(H,11,12,13,14)
InChIKeyOLDYRISJARRGBJ-UHFFFAOYSA-N
MW322.15 g/mol
LogP1.86
Rot. Bonds4

About 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide

2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide (PubChem CID 148785658) has the molecular formula C9H15IN4O and a molecular weight of 322.15 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide
PubChem CID148785658
Molecular FormulaC9H15IN4O
Molecular Weight322.15 g/mol
Exact Mass322.03
IUPAC Name2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide
SMILESCC(C)(CC(C)(C)c1nn[nH]n1)C(=O)I
InChIInChI=1S/C9H15IN4O/c1-8(2,6(10)15)5-9(3,4)7-11-13-14-12-7/h5H2,1-4H3,(H,11,12,13,14)
InChIKeyOLDYRISJARRGBJ-UHFFFAOYSA-N
XLogP1.86
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
CID 143632830
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
N-(2,2-difluoropropyl)-3-methyl-3-(2H-tetrazol-5-yl)butanamide
CID 167919523
5-(2-methylhexan-2-yl)-2H-tetrazole
CID 166949125
ethyl 2-methyl-2-(2H-tetrazol-5-yl)propanoate
CID 10797568
5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole
CID 18752805
5-(2-methyl-1-phenylpropan-2-yl)-2H-tetrazole
CID 54416981
O-[2-(2H-tetrazol-5-yl)propan-2-yl]hydroxylamine
CID 154283782
5-(2-ethoxypropan-2-yl)-2H-tetrazole
CID 116701279
2,2-bis(2H-tetrazol-5-yl)tridecan-7-one
CID 91173697
2,2-dichloro-N-(2H-tetrazol-5-yl)propanamide
CID 130734610
3,3-dimethyl-N-(2H-tetrazol-5-yl)butanamide
CID 1225874

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide?
The IUPAC name of 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide (CID 148785658) is 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide.
What is the SMILES notation for 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide?
The canonical SMILES for 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide is CC(C)(CC(C)(C)c1nn[nH]n1)C(=O)I.
What is the InChIKey of 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide?
The InChIKey is OLDYRISJARRGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN4O/c1-8(2,6(10)15)5-9(3,4)7-11-13-14-12-7/h5H2,1-4H3,(H,11,12,13,14).
What are the key properties of 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide?
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide has a molecular weight of 322.15 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide is sourced from PubChem (CID 148785658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).