1-(2-methylaziridin-1-yl)hexan-1-one

C9H17NO — CID 10986481

IUPAC1-(2-methylaziridin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CC1C
InChIInChI=1S/C9H17NO/c1-3-4-5-6-9(11)10-7-8(10)2/h8H,3-7H2,1-2H3
InChIKeyRTXGUZCPVKNYLO-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.80
Rot. Bonds4

About 1-(2-methylaziridin-1-yl)hexan-1-one

1-(2-methylaziridin-1-yl)hexan-1-one (PubChem CID 10986481) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-(2-methylaziridin-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2-methylaziridin-1-yl)hexan-1-one
PubChem CID10986481
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-(2-methylaziridin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CC1C
InChIInChI=1S/C9H17NO/c1-3-4-5-6-9(11)10-7-8(10)2/h8H,3-7H2,1-2H3
InChIKeyRTXGUZCPVKNYLO-UHFFFAOYSA-N
XLogP1.80
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.80
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 1-(2-methylaziridin-1-yl)hexan-1-one?
The IUPAC name of 1-(2-methylaziridin-1-yl)hexan-1-one (CID 10986481) is 1-(2-methylaziridin-1-yl)hexan-1-one.
What is the SMILES notation for 1-(2-methylaziridin-1-yl)hexan-1-one?
The canonical SMILES for 1-(2-methylaziridin-1-yl)hexan-1-one is CCCCCC(=O)N1CC1C.
What is the InChIKey of 1-(2-methylaziridin-1-yl)hexan-1-one?
The InChIKey is RTXGUZCPVKNYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-4-5-6-9(11)10-7-8(10)2/h8H,3-7H2,1-2H3.
What are the key properties of 1-(2-methylaziridin-1-yl)hexan-1-one?
1-(2-methylaziridin-1-yl)hexan-1-one has a molecular weight of 155.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylaziridin-1-yl)hexan-1-one is sourced from PubChem (CID 10986481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).