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

C7H11IN2 — CID 146586649

IUPAC3-but-3-ynyl-3-(2-iodoethyl)diaziridine
SMILESC#CCCC1(CCI)NN1
InChIInChI=1S/C7H11IN2/c1-2-3-4-7(5-6-8)9-10-7/h1,9-10H,3-6H2
InChIKeyIDBSBPKFONNFFO-UHFFFAOYSA-N
MW250.08 g/mol
LogP1.03
Rot. Bonds4

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

3-but-3-ynyl-3-(2-iodoethyl)diaziridine (PubChem CID 146586649) has the molecular formula C7H11IN2 and a molecular weight of 250.08 g/mol. Its IUPAC name is 3-but-3-ynyl-3-(2-iodoethyl)diaziridine.

Molecular Properties

Compound Name3-but-3-ynyl-3-(2-iodoethyl)diaziridine
PubChem CID146586649
Molecular FormulaC7H11IN2
Molecular Weight250.08 g/mol
Exact Mass250.00
IUPAC Name3-but-3-ynyl-3-(2-iodoethyl)diaziridine
SMILESC#CCCC1(CCI)NN1
InChIInChI=1S/C7H11IN2/c1-2-3-4-7(5-6-8)9-10-7/h1,9-10H,3-6H2
InChIKeyIDBSBPKFONNFFO-UHFFFAOYSA-N
XLogP1.03
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 51.03
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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Related Compounds

3-but-3-ynyl-3-(3-methylbutyl)diaziridine
CID 170237413
3-but-3-ynyl-3-(2-iodoethyl)diazirine
CID 118987359
3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine
CID 174192391
3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid
CID 137453362
4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one
CID 174196450
methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate
CID 174196419
3-(iodomethyl)-3-prop-2-ynyldiaziridine
CID 146586653
3-but-3-ynyl-3-(1-fluoropropyl)diaziridine
CID 146586336
4-but-3-ynylpiperidin-4-ol
CID 63656510
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one
CID 146434846
methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate
CID 146586676
3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 167261803

Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-3-(2-iodoethyl)diaziridine?
The IUPAC name of 3-but-3-ynyl-3-(2-iodoethyl)diaziridine (CID 146586649) is 3-but-3-ynyl-3-(2-iodoethyl)diaziridine.
What is the SMILES notation for 3-but-3-ynyl-3-(2-iodoethyl)diaziridine?
The canonical SMILES for 3-but-3-ynyl-3-(2-iodoethyl)diaziridine is C#CCCC1(CCI)NN1.
What is the InChIKey of 3-but-3-ynyl-3-(2-iodoethyl)diaziridine?
The InChIKey is IDBSBPKFONNFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2/c1-2-3-4-7(5-6-8)9-10-7/h1,9-10H,3-6H2.
What are the key properties of 3-but-3-ynyl-3-(2-iodoethyl)diaziridine?
3-but-3-ynyl-3-(2-iodoethyl)diaziridine has a molecular weight of 250.08 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-3-(2-iodoethyl)diaziridine is sourced from PubChem (CID 146586649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).