phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone

C10H13O2P — CID 175825539

IUPACphosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone
SMILESCC1=CC=CC(C)(C)C1C(=O)P=O
InChIInChI=1S/C10H13O2P/c1-7-5-4-6-10(2,3)8(7)9(11)13-12/h4-6,8H,1-3H3
InChIKeySGQNCCNVFVJRJX-UHFFFAOYSA-N
MW196.19 g/mol
LogP2.96
Rot. Bonds2

About phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone

phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone (PubChem CID 175825539) has the molecular formula C10H13O2P and a molecular weight of 196.19 g/mol. Its IUPAC name is phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namephosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone
PubChem CID175825539
Molecular FormulaC10H13O2P
Molecular Weight196.19 g/mol
Exact Mass196.07
IUPAC Namephosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone
SMILESCC1=CC=CC(C)(C)C1C(=O)P=O
InChIInChI=1S/C10H13O2P/c1-7-5-4-6-10(2,3)8(7)9(11)13-12/h4-6,8H,1-3H3
InChIKeySGQNCCNVFVJRJX-UHFFFAOYSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone (CID 175825539) is phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone is CC1=CC=CC(C)(C)C1C(=O)P=O.
What is the InChIKey of phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is SGQNCCNVFVJRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O2P/c1-7-5-4-6-10(2,3)8(7)9(11)13-12/h4-6,8H,1-3H3.
What are the key properties of phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone?
phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 196.19 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoroso-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 175825539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).