1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one

C10H13NO3 — CID 88786275

IUPAC1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one
SMILESCCC(=O)C1=CCC(=NOOC)C=C1
InChIInChI=1S/C10H13NO3/c1-3-10(12)8-4-6-9(7-5-8)11-14-13-2/h4-6H,3,7H2,1-2H3
InChIKeyFMLDLIVYPUYISB-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.79
Rot. Bonds4

About 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one

1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one (PubChem CID 88786275) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one
PubChem CID88786275
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one
SMILESCCC(=O)C1=CCC(=NOOC)C=C1
InChIInChI=1S/C10H13NO3/c1-3-10(12)8-4-6-9(7-5-8)11-14-13-2/h4-6H,3,7H2,1-2H3
InChIKeyFMLDLIVYPUYISB-UHFFFAOYSA-N
XLogP1.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.79
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)propan-1-one?
The IUPAC name of 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one (CID 88786275) is 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one is CCC(=O)C1=CCC(=NOOC)C=C1.
What is the InChIKey of 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one?
The InChIKey is FMLDLIVYPUYISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-10(12)8-4-6-9(7-5-8)11-14-13-2/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one?
1-(4-methylperoxyiminocyclohexa-1,5-dien-1-yl)propan-1-one has a molecular weight of 195.22 g/mol, XLogP of 1.79, 4 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)propan-1-one is sourced from PubChem (CID 88786275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).