3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one

C7H12N2O — CID 168995672

IUPAC3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one
SMILESCC(C)C(=O)CC1(C)N=N1
InChIInChI=1S/C7H12N2O/c1-5(2)6(10)4-7(3)8-9-7/h5H,4H2,1-3H3
InChIKeyIPARPKUUVMGSGK-UHFFFAOYSA-N
MW140.19 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one

3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one (PubChem CID 168995672) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one
PubChem CID168995672
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one
SMILESCC(C)C(=O)CC1(C)N=N1
InChIInChI=1S/C7H12N2O/c1-5(2)6(10)4-7(3)8-9-7/h5H,4H2,1-3H3
InChIKeyIPARPKUUVMGSGK-UHFFFAOYSA-N
XLogP1.78
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one (CID 168995672) is 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one is CC(C)C(=O)CC1(C)N=N1.
What is the InChIKey of 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one?
The InChIKey is IPARPKUUVMGSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5(2)6(10)4-7(3)8-9-7/h5H,4H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one?
3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one has a molecular weight of 140.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyldiazirin-3-yl)butan-2-one is sourced from PubChem (CID 168995672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).