1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine

C12H22N2 — CID 155138986

IUPAC1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine
SMILESCC(C)(CCC(C)(C)N1CC1)N1C=C1
InChIInChI=1S/C12H22N2/c1-11(2,13-7-8-13)5-6-12(3,4)14-9-10-14/h7-8H,5-6,9-10H2,1-4H3
InChIKeyNYTFTRJUVCPOGO-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.43
Rot. Bonds5

About 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine

1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine (PubChem CID 155138986) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine.

Molecular Properties

Compound Name1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine
PubChem CID155138986
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine
SMILESCC(C)(CCC(C)(C)N1CC1)N1C=C1
InChIInChI=1S/C12H22N2/c1-11(2,13-7-8-13)5-6-12(3,4)14-9-10-14/h7-8H,5-6,9-10H2,1-4H3
InChIKeyNYTFTRJUVCPOGO-UHFFFAOYSA-N
XLogP2.43
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine?
The IUPAC name of 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine (CID 155138986) is 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine.
What is the SMILES notation for 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine?
The canonical SMILES for 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine is CC(C)(CCC(C)(C)N1CC1)N1C=C1.
What is the InChIKey of 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine?
The InChIKey is NYTFTRJUVCPOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-11(2,13-7-8-13)5-6-12(3,4)14-9-10-14/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine?
1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine has a molecular weight of 194.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aziridin-1-yl)-2,5-dimethylhexan-2-yl]azirine is sourced from PubChem (CID 155138986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).