2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine

C16H21NSe — CID 11312795

IUPAC2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine
SMILESC=CCCC(CC[Se]c1ccccc1)N1CC1=C
InChIInChI=1S/C16H21NSe/c1-3-4-8-15(17-13-14(17)2)11-12-18-16-9-6-5-7-10-16/h3,5-7,9-10,15H,1-2,4,8,11-13H2
InChIKeyKVELQMWFTGQVSK-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.99
Rot. Bonds8

About 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine

2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine (PubChem CID 11312795) has the molecular formula C16H21NSe and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine.

Molecular Properties

Compound Name2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine
PubChem CID11312795
Molecular FormulaC16H21NSe
Molecular Weight306.31 g/mol
Exact Mass307.08
IUPAC Name2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine
SMILESC=CCCC(CC[Se]c1ccccc1)N1CC1=C
InChIInChI=1S/C16H21NSe/c1-3-4-8-15(17-13-14(17)2)11-12-18-16-9-6-5-7-10-16/h3,5-7,9-10,15H,1-2,4,8,11-13H2
InChIKeyKVELQMWFTGQVSK-UHFFFAOYSA-N
XLogP2.99
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine?
The IUPAC name of 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine (CID 11312795) is 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine.
What is the SMILES notation for 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine?
The canonical SMILES for 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine is C=CCCC(CC[Se]c1ccccc1)N1CC1=C.
What is the InChIKey of 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine?
The InChIKey is KVELQMWFTGQVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NSe/c1-3-4-8-15(17-13-14(17)2)11-12-18-16-9-6-5-7-10-16/h3,5-7,9-10,15H,1-2,4,8,11-13H2.
What are the key properties of 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine?
2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine has a molecular weight of 306.31 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-(1-phenylselanylhept-6-en-3-yl)aziridine is sourced from PubChem (CID 11312795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).