3-(iodomethyl)-3-prop-2-ynyldiaziridine

C5H7IN2 — CID 146586653

IUPAC3-(iodomethyl)-3-prop-2-ynyldiaziridine
SMILESC#CCC1(CI)NN1
InChIInChI=1S/C5H7IN2/c1-2-3-5(4-6)7-8-5/h1,7-8H,3-4H2
InChIKeyRETUQVNAPTYPFW-UHFFFAOYSA-N
MW222.03 g/mol
LogP0.25
Rot. Bonds2

About 3-(iodomethyl)-3-prop-2-ynyldiaziridine

3-(iodomethyl)-3-prop-2-ynyldiaziridine (PubChem CID 146586653) has the molecular formula C5H7IN2 and a molecular weight of 222.03 g/mol. Its IUPAC name is 3-(iodomethyl)-3-prop-2-ynyldiaziridine.

Molecular Properties

Compound Name3-(iodomethyl)-3-prop-2-ynyldiaziridine
PubChem CID146586653
Molecular FormulaC5H7IN2
Molecular Weight222.03 g/mol
Exact Mass221.97
IUPAC Name3-(iodomethyl)-3-prop-2-ynyldiaziridine
SMILESC#CCC1(CI)NN1
InChIInChI=1S/C5H7IN2/c1-2-3-5(4-6)7-8-5/h1,7-8H,3-4H2
InChIKeyRETUQVNAPTYPFW-UHFFFAOYSA-N
XLogP0.25
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-3-prop-2-ynyldiaziridine?
The IUPAC name of 3-(iodomethyl)-3-prop-2-ynyldiaziridine (CID 146586653) is 3-(iodomethyl)-3-prop-2-ynyldiaziridine.
What is the SMILES notation for 3-(iodomethyl)-3-prop-2-ynyldiaziridine?
The canonical SMILES for 3-(iodomethyl)-3-prop-2-ynyldiaziridine is C#CCC1(CI)NN1.
What is the InChIKey of 3-(iodomethyl)-3-prop-2-ynyldiaziridine?
The InChIKey is RETUQVNAPTYPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IN2/c1-2-3-5(4-6)7-8-5/h1,7-8H,3-4H2.
What are the key properties of 3-(iodomethyl)-3-prop-2-ynyldiaziridine?
3-(iodomethyl)-3-prop-2-ynyldiaziridine has a molecular weight of 222.03 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-3-prop-2-ynyldiaziridine is sourced from PubChem (CID 146586653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).