4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one

C13H22N2O2 — CID 169069204

IUPAC4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one
SMILESCC(C)C(=O)CCC1(CCC(=O)C(C)C)N=N1
InChIInChI=1S/C13H22N2O2/c1-9(2)11(16)5-7-13(14-15-13)8-6-12(17)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyXRBLELWWAZDNNL-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.16
Rot. Bonds8

About 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one

4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one (PubChem CID 169069204) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one
PubChem CID169069204
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one
SMILESCC(C)C(=O)CCC1(CCC(=O)C(C)C)N=N1
InChIInChI=1S/C13H22N2O2/c1-9(2)11(16)5-7-13(14-15-13)8-6-12(17)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyXRBLELWWAZDNNL-UHFFFAOYSA-N
XLogP3.16
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-Dimethyl-1-(3-methyldiazirin-3-yl)pentan-3-one
CID 121380500
4-Methyl-1-(3-methyldiazirin-3-yl)pentan-3-one
CID 140824861
4-Ethyl-4-methyl-1-(3-methyldiazirin-3-yl)octan-3-one
CID 156299884
1-(3-But-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
1-(3-Methyldiazirin-3-yl)decan-3-one
CID 157340250

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one?
The IUPAC name of 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one (CID 169069204) is 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one?
The canonical SMILES for 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one is CC(C)C(=O)CCC1(CCC(=O)C(C)C)N=N1.
What is the InChIKey of 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one?
The InChIKey is XRBLELWWAZDNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(2)11(16)5-7-13(14-15-13)8-6-12(17)10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one?
4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one has a molecular weight of 238.33 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(4-methyl-3-oxopentyl)diazirin-3-yl]pentan-3-one is sourced from PubChem (CID 169069204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).