1-(aziridin-1-yl)-2-methylbutan-1-one

C7H13NO — CID 131176339

IUPAC1-(aziridin-1-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CC1
InChIInChI=1S/C7H13NO/c1-3-6(2)7(9)8-4-5-8/h6H,3-5H2,1-2H3
InChIKeyDXNTTZBJEZSVOF-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.87
Rot. Bonds2

About 1-(aziridin-1-yl)-2-methylbutan-1-one

1-(aziridin-1-yl)-2-methylbutan-1-one (PubChem CID 131176339) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2-methylbutan-1-one
PubChem CID131176339
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-(aziridin-1-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CC1
InChIInChI=1S/C7H13NO/c1-3-6(2)7(9)8-4-5-8/h6H,3-5H2,1-2H3
InChIKeyDXNTTZBJEZSVOF-UHFFFAOYSA-N
XLogP0.87
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(aziridin-1-yl)-2-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251822
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251953
1-[4-(1-aminopentan-3-yl)piperazin-1-yl]-2-methylbutan-1-one
CID 43252147
1-(3-aminoazetidin-1-yl)-2-methylbutan-1-one
CID 63754919
(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one
CID 95613768
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42936420
(2S)-2-methyl-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 94811730
1-(3,5-dimethylpiperazin-1-yl)-2-methylbutan-1-one
CID 63874418
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 30288288
ethyl 4-(3-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 62670367
1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-methylbutan-1-one
CID 131218829

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(aziridin-1-yl)-2-methylbutan-1-one (CID 131176339) is 1-(aziridin-1-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(aziridin-1-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(aziridin-1-yl)-2-methylbutan-1-one is CCC(C)C(=O)N1CC1.
What is the InChIKey of 1-(aziridin-1-yl)-2-methylbutan-1-one?
The InChIKey is DXNTTZBJEZSVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-6(2)7(9)8-4-5-8/h6H,3-5H2,1-2H3.
What are the key properties of 1-(aziridin-1-yl)-2-methylbutan-1-one?
1-(aziridin-1-yl)-2-methylbutan-1-one has a molecular weight of 127.19 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2-methylbutan-1-one is sourced from PubChem (CID 131176339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).