1-(1H-diazirin-3-yl)propan-2-one

C4H6N2O — CID 175432334

IUPAC1-(1H-diazirin-3-yl)propan-2-one
SMILESCC(=O)CC1=NN1
InChIInChI=1S/C4H6N2O/c1-3(7)2-4-5-6-4/h2H2,1H3,(H,5,6)
InChIKeyORNWUNJOXQDTAY-UHFFFAOYSA-N
MW98.10 g/mol
LogP-0.12
Rot. Bonds2

About 1-(1H-diazirin-3-yl)propan-2-one

1-(1H-diazirin-3-yl)propan-2-one (PubChem CID 175432334) has the molecular formula C4H6N2O and a molecular weight of 98.10 g/mol. Its IUPAC name is 1-(1H-diazirin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(1H-diazirin-3-yl)propan-2-one
PubChem CID175432334
Molecular FormulaC4H6N2O
Molecular Weight98.10 g/mol
Exact Mass98.05
IUPAC Name1-(1H-diazirin-3-yl)propan-2-one
SMILESCC(=O)CC1=NN1
InChIInChI=1S/C4H6N2O/c1-3(7)2-4-5-6-4/h2H2,1H3,(H,5,6)
InChIKeyORNWUNJOXQDTAY-UHFFFAOYSA-N
XLogP-0.12
TPSA51.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-diazirin-3-yl)propan-2-one?
The IUPAC name of 1-(1H-diazirin-3-yl)propan-2-one (CID 175432334) is 1-(1H-diazirin-3-yl)propan-2-one.
What is the SMILES notation for 1-(1H-diazirin-3-yl)propan-2-one?
The canonical SMILES for 1-(1H-diazirin-3-yl)propan-2-one is CC(=O)CC1=NN1.
What is the InChIKey of 1-(1H-diazirin-3-yl)propan-2-one?
The InChIKey is ORNWUNJOXQDTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O/c1-3(7)2-4-5-6-4/h2H2,1H3,(H,5,6).
What are the key properties of 1-(1H-diazirin-3-yl)propan-2-one?
1-(1H-diazirin-3-yl)propan-2-one has a molecular weight of 98.10 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-diazirin-3-yl)propan-2-one is sourced from PubChem (CID 175432334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).