3-(2-methylbutyl)-1-pentylaziridin-2-one

C12H23NO — CID 87196125

IUPAC3-(2-methylbutyl)-1-pentylaziridin-2-one
SMILESCCCCCN1C(=O)C1CC(C)CC
InChIInChI=1S/C12H23NO/c1-4-6-7-8-13-11(12(13)14)9-10(3)5-2/h10-11H,4-9H2,1-3H3
InChIKeySNSPLYAYSBHAGC-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.82
Rot. Bonds7

About 3-(2-methylbutyl)-1-pentylaziridin-2-one

3-(2-methylbutyl)-1-pentylaziridin-2-one (PubChem CID 87196125) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-(2-methylbutyl)-1-pentylaziridin-2-one.

Molecular Properties

Compound Name3-(2-methylbutyl)-1-pentylaziridin-2-one
PubChem CID87196125
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-(2-methylbutyl)-1-pentylaziridin-2-one
SMILESCCCCCN1C(=O)C1CC(C)CC
InChIInChI=1S/C12H23NO/c1-4-6-7-8-13-11(12(13)14)9-10(3)5-2/h10-11H,4-9H2,1-3H3
InChIKeySNSPLYAYSBHAGC-UHFFFAOYSA-N
XLogP2.82
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)-1-pentylaziridin-2-one?
The IUPAC name of 3-(2-methylbutyl)-1-pentylaziridin-2-one (CID 87196125) is 3-(2-methylbutyl)-1-pentylaziridin-2-one.
What is the SMILES notation for 3-(2-methylbutyl)-1-pentylaziridin-2-one?
The canonical SMILES for 3-(2-methylbutyl)-1-pentylaziridin-2-one is CCCCCN1C(=O)C1CC(C)CC.
What is the InChIKey of 3-(2-methylbutyl)-1-pentylaziridin-2-one?
The InChIKey is SNSPLYAYSBHAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-7-8-13-11(12(13)14)9-10(3)5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-(2-methylbutyl)-1-pentylaziridin-2-one?
3-(2-methylbutyl)-1-pentylaziridin-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)-1-pentylaziridin-2-one is sourced from PubChem (CID 87196125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).