1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone

C9H11NO3 — CID 88780003

IUPAC1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone
SMILESCOON=C1C=CC(C(C)=O)=CC1
InChIInChI=1S/C9H11NO3/c1-7(11)8-3-5-9(6-4-8)10-13-12-2/h3-5H,6H2,1-2H3
InChIKeyBGMTVGIBRAWNMW-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.40
Rot. Bonds3

About 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone

1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 88780003) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone
PubChem CID88780003
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone
SMILESCOON=C1C=CC(C(C)=O)=CC1
InChIInChI=1S/C9H11NO3/c1-7(11)8-3-5-9(6-4-8)10-13-12-2/h3-5H,6H2,1-2H3
InChIKeyBGMTVGIBRAWNMW-UHFFFAOYSA-N
XLogP1.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone (CID 88780003) is 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone is COON=C1C=CC(C(C)=O)=CC1.
What is the InChIKey of 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is BGMTVGIBRAWNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7(11)8-3-5-9(6-4-8)10-13-12-2/h3-5H,6H2,1-2H3.
What are the key properties of 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone?
1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 181.19 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 88780003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).