1-(aziridin-2-yl)-4-methylpentan-2-one

C8H15NO — CID 146451092

IUPAC1-(aziridin-2-yl)-4-methylpentan-2-one
SMILESCC(C)CC(=O)CC1CN1
InChIInChI=1S/C8H15NO/c1-6(2)3-8(10)4-7-5-9-7/h6-7,9H,3-5H2,1-2H3
InChIKeySIUBTLARAWIXSA-UHFFFAOYSA-N
MW141.21 g/mol
LogP0.96
Rot. Bonds4

About 1-(aziridin-2-yl)-4-methylpentan-2-one

1-(aziridin-2-yl)-4-methylpentan-2-one (PubChem CID 146451092) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1-(aziridin-2-yl)-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(aziridin-2-yl)-4-methylpentan-2-one
PubChem CID146451092
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1-(aziridin-2-yl)-4-methylpentan-2-one
SMILESCC(C)CC(=O)CC1CN1
InChIInChI=1S/C8H15NO/c1-6(2)3-8(10)4-7-5-9-7/h6-7,9H,3-5H2,1-2H3
InChIKeySIUBTLARAWIXSA-UHFFFAOYSA-N
XLogP0.96
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
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-(aziridin-2-yl)-4-methylpentan-2-one?
The IUPAC name of 1-(aziridin-2-yl)-4-methylpentan-2-one (CID 146451092) is 1-(aziridin-2-yl)-4-methylpentan-2-one.
What is the SMILES notation for 1-(aziridin-2-yl)-4-methylpentan-2-one?
The canonical SMILES for 1-(aziridin-2-yl)-4-methylpentan-2-one is CC(C)CC(=O)CC1CN1.
What is the InChIKey of 1-(aziridin-2-yl)-4-methylpentan-2-one?
The InChIKey is SIUBTLARAWIXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-6(2)3-8(10)4-7-5-9-7/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 1-(aziridin-2-yl)-4-methylpentan-2-one?
1-(aziridin-2-yl)-4-methylpentan-2-one has a molecular weight of 141.21 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-2-yl)-4-methylpentan-2-one is sourced from PubChem (CID 146451092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).