4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one

C9H16N2O — CID 121380500

IUPAC4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one
SMILESCC1(CCC(=O)C(C)(C)C)N=N1
InChIInChI=1S/C9H16N2O/c1-8(2,3)7(12)5-6-9(4)10-11-9/h5-6H2,1-4H3
InChIKeySNOWUOLYYQIWBW-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.56
Rot. Bonds3

About 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one

4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one (PubChem CID 121380500) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one
PubChem CID121380500
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one
SMILESCC1(CCC(=O)C(C)(C)C)N=N1
InChIInChI=1S/C9H16N2O/c1-8(2,3)7(12)5-6-9(4)10-11-9/h5-6H2,1-4H3
InChIKeySNOWUOLYYQIWBW-UHFFFAOYSA-N
XLogP2.56
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one (CID 121380500) is 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one is CC1(CCC(=O)C(C)(C)C)N=N1.
What is the InChIKey of 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one?
The InChIKey is SNOWUOLYYQIWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2,3)7(12)5-6-9(4)10-11-9/h5-6H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one?
4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one has a molecular weight of 168.24 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one is sourced from PubChem (CID 121380500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).