3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide

C10H16N2O3 — CID 126570443

IUPAC3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide
SMILESCOONC(CC1=CCCC=C1)C(N)=O
InChIInChI=1S/C10H16N2O3/c1-14-15-12-9(10(11)13)7-8-5-3-2-4-6-8/h3,5-6,9,12H,2,4,7H2,1H3,(H2,11,13)
InChIKeyYBAQLBDOFRTPOC-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.59
Rot. Bonds6

About 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide

3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide (PubChem CID 126570443) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide
PubChem CID126570443
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide
SMILESCOONC(CC1=CCCC=C1)C(N)=O
InChIInChI=1S/C10H16N2O3/c1-14-15-12-9(10(11)13)7-8-5-3-2-4-6-8/h3,5-6,9,12H,2,4,7H2,1H3,(H2,11,13)
InChIKeyYBAQLBDOFRTPOC-UHFFFAOYSA-N
XLogP0.59
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide (CID 126570443) is 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide is COONC(CC1=CCCC=C1)C(N)=O.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide?
The InChIKey is YBAQLBDOFRTPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-14-15-12-9(10(11)13)7-8-5-3-2-4-6-8/h3,5-6,9,12H,2,4,7H2,1H3,(H2,11,13).
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide?
3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide has a molecular weight of 212.25 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-2-(methylperoxyamino)propanamide is sourced from PubChem (CID 126570443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).