2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid

C8H9NO3 — CID 174849040

IUPAC2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid
SMILESCCC(=O)OO.c1cc2ncc1-2
InChIInChI=1S/C5H3N.C3H6O3/c1-2-5-4(1)3-6-5;1-2-3(4)6-5/h1-3H;5H,2H2,1H3
InChIKeyPSGYHNBLKHMMSB-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.47
Rot. Bonds1

About 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid

2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid (PubChem CID 174849040) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid.

Molecular Properties

Compound Name2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid
PubChem CID174849040
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid
SMILESCCC(=O)OO.c1cc2ncc1-2
InChIInChI=1S/C5H3N.C3H6O3/c1-2-5-4(1)3-6-5;1-2-3(4)6-5/h1-3H;5H,2H2,1H3
InChIKeyPSGYHNBLKHMMSB-UHFFFAOYSA-N
XLogP1.47
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-azabicyclo[2.2.0]hexa-1,3,5-triene;N,N-dimethylethanamine
CID 175018575
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1-[4-(5-hydroxy-2-pyridinyl)phenyl]propan-1-one
CID 174654711
methyl 2-[4-(5-fluoro-2-pyridinyl)phenyl]acetate
CID 86637794
4-(5-ethoxy-2-pyridinyl)benzoic acid
CID 110282358
2,5-bis(4-ethylphenyl)pyridine
CID 101383412
[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate
CID 158928935
ethyl 3-[4-(5-methyl-2-pyridinyl)phenyl]propanoate
CID 67182542
ethyl 4-(5-hydroxy-2-pyridinyl)benzoate
CID 53229560
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
N-[6-[6-[5-(propanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]propanamide
CID 160672212

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid?
The IUPAC name of 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid (CID 174849040) is 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid.
What is the SMILES notation for 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid?
The canonical SMILES for 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid is CCC(=O)OO.c1cc2ncc1-2.
What is the InChIKey of 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid?
The InChIKey is PSGYHNBLKHMMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N.C3H6O3/c1-2-5-4(1)3-6-5;1-2-3(4)6-5/h1-3H;5H,2H2,1H3.
What are the key properties of 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid?
2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid has a molecular weight of 167.16 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.0]hexa-1,3,5-triene;propaneperoxoic acid is sourced from PubChem (CID 174849040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).