4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one

C9H14N2O — CID 174196450

IUPAC4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one
SMILESC#CCCC1(CCC(C)=O)NN1
InChIInChI=1S/C9H14N2O/c1-3-4-6-9(10-11-9)7-5-8(2)12/h1,10-11H,4-7H2,2H3
InChIKeyDWTYANFCRVMPKL-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.57
Rot. Bonds5

About 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one

4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one (PubChem CID 174196450) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one
PubChem CID174196450
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one
SMILESC#CCCC1(CCC(C)=O)NN1
InChIInChI=1S/C9H14N2O/c1-3-4-6-9(10-11-9)7-5-8(2)12/h1,10-11H,4-7H2,2H3
InChIKeyDWTYANFCRVMPKL-UHFFFAOYSA-N
XLogP0.57
TPSA60.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-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

3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid
CID 137453362
methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate
CID 174196419
3-but-3-ynyl-3-(3-methylbutyl)diaziridine
CID 170237413
3-but-3-ynyl-3-(2-iodoethyl)diaziridine
CID 146586649
3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine
CID 174192391
trideca-6,12-diyn-2-one
CID 14736662
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one
CID 146434846
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide
CID 139036221
3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 167261803
methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate
CID 146586676
hexane-2,5-dione
CID 8035

Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one?
The IUPAC name of 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one (CID 174196450) is 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one.
What is the SMILES notation for 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one?
The canonical SMILES for 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one is C#CCCC1(CCC(C)=O)NN1.
What is the InChIKey of 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one?
The InChIKey is DWTYANFCRVMPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-4-6-9(10-11-9)7-5-8(2)12/h1,10-11H,4-7H2,2H3.
What are the key properties of 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one?
4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one has a molecular weight of 166.22 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one is sourced from PubChem (CID 174196450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).