1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone

C9H11OP — CID 142835572

IUPAC1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone
SMILESC/P=C1\C=CCC(C(C)=O)=C1
InChIInChI=1S/C9H11OP/c1-7(10)8-4-3-5-9(6-8)11-2/h3,5-6H,4H2,1-2H3
InChIKeyVOYROEQIFOGJGZ-UHFFFAOYSA-N
MW166.16 g/mol
LogP2.21
Rot. Bonds1

About 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone

1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone (PubChem CID 142835572) has the molecular formula C9H11OP and a molecular weight of 166.16 g/mol. Its IUPAC name is 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone
PubChem CID142835572
Molecular FormulaC9H11OP
Molecular Weight166.16 g/mol
Exact Mass166.05
IUPAC Name1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone
SMILESC/P=C1\C=CCC(C(C)=O)=C1
InChIInChI=1S/C9H11OP/c1-7(10)8-4-3-5-9(6-8)11-2/h3,5-6H,4H2,1-2H3
InChIKeyVOYROEQIFOGJGZ-UHFFFAOYSA-N
XLogP2.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone
CID 158914895
1-(3-methylidenecyclohexa-1,5-dien-1-yl)ethanone
CID 91334375
1-(3-chloro-5-methylcyclohepta-1,3,5-trien-1-yl)ethanone
CID 143263385
1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone
CID 142851451
cyclohepta-1,3,5-triene-1,3-dicarboxylic acid
CID 174365369
1,2-di(cyclopenta-1,3-dien-1-yl)ethane-1,2-dione
CID 123601552
1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone
CID 11378812
(3-oxocyclohexa-1,5-dien-1-yl) acetate
CID 18977842
6-acetylcyclohept-5-ene-1,4-dione
CID 11052011
1-(2-acetylphenyl)ethanone;methane
CID 158210616
[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
CID 135047510
N-(4-methyl-1-propan-2-ylpiperidin-4-yl)-3-oxocyclohexa-1,4-diene-1-carboxamide
CID 159061032

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone?
The IUPAC name of 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone (CID 142835572) is 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone is C/P=C1\C=CCC(C(C)=O)=C1.
What is the InChIKey of 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone?
The InChIKey is VOYROEQIFOGJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11OP/c1-7(10)8-4-3-5-9(6-8)11-2/h3,5-6H,4H2,1-2H3.
What are the key properties of 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone?
1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone has a molecular weight of 166.16 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphosphanylidenecyclohexa-1,4-dien-1-yl)ethanone is sourced from PubChem (CID 142835572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).