3-but-3-ynyl-3-(2-iodoethyl)diazirine

C7H9IN2 — CID 118987359

IUPAC3-but-3-ynyl-3-(2-iodoethyl)diazirine
SMILESC#CCCC1(CCI)N=N1
InChIInChI=1S/C7H9IN2/c1-2-3-4-7(5-6-8)9-10-7/h1H,3-6H2
InChIKeyXKVWLCIADFSFAP-UHFFFAOYSA-N
MW248.07 g/mol
LogP2.39
Rot. Bonds4

About 3-but-3-ynyl-3-(2-iodoethyl)diazirine

3-but-3-ynyl-3-(2-iodoethyl)diazirine (PubChem CID 118987359) has the molecular formula C7H9IN2 and a molecular weight of 248.07 g/mol. Its IUPAC name is 3-but-3-ynyl-3-(2-iodoethyl)diazirine.

Molecular Properties

Compound Name3-but-3-ynyl-3-(2-iodoethyl)diazirine
PubChem CID118987359
Molecular FormulaC7H9IN2
Molecular Weight248.07 g/mol
Exact Mass247.98
IUPAC Name3-but-3-ynyl-3-(2-iodoethyl)diazirine
SMILESC#CCCC1(CCI)N=N1
InChIInChI=1S/C7H9IN2/c1-2-3-4-7(5-6-8)9-10-7/h1H,3-6H2
InChIKeyXKVWLCIADFSFAP-UHFFFAOYSA-N
XLogP2.39
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 52.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-3-(2-iodoethyl)diazirine?
The IUPAC name of 3-but-3-ynyl-3-(2-iodoethyl)diazirine (CID 118987359) is 3-but-3-ynyl-3-(2-iodoethyl)diazirine.
What is the SMILES notation for 3-but-3-ynyl-3-(2-iodoethyl)diazirine?
The canonical SMILES for 3-but-3-ynyl-3-(2-iodoethyl)diazirine is C#CCCC1(CCI)N=N1.
What is the InChIKey of 3-but-3-ynyl-3-(2-iodoethyl)diazirine?
The InChIKey is XKVWLCIADFSFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2/c1-2-3-4-7(5-6-8)9-10-7/h1H,3-6H2.
What are the key properties of 3-but-3-ynyl-3-(2-iodoethyl)diazirine?
3-but-3-ynyl-3-(2-iodoethyl)diazirine has a molecular weight of 248.07 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-3-(2-iodoethyl)diazirine is sourced from PubChem (CID 118987359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).