1,3-dimethyl-2-phosphorosobenzene

C8H9OP — CID 67824362

IUPAC1,3-dimethyl-2-phosphorosobenzene
SMILESCc1cccc(C)c1P=O
InChIInChI=1S/C8H9OP/c1-6-4-3-5-7(2)8(6)10-9/h3-5H,1-2H3
InChIKeyGWWHXBYCORAELN-UHFFFAOYSA-N
MW152.13 g/mol
LogP2.22
Rot. Bonds1

About 1,3-dimethyl-2-phosphorosobenzene

1,3-dimethyl-2-phosphorosobenzene (PubChem CID 67824362) has the molecular formula C8H9OP and a molecular weight of 152.13 g/mol. Its IUPAC name is 1,3-dimethyl-2-phosphorosobenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-phosphorosobenzene
PubChem CID67824362
Molecular FormulaC8H9OP
Molecular Weight152.13 g/mol
Exact Mass152.04
IUPAC Name1,3-dimethyl-2-phosphorosobenzene
SMILESCc1cccc(C)c1P=O
InChIInChI=1S/C8H9OP/c1-6-4-3-5-7(2)8(6)10-9/h3-5H,1-2H3
InChIKeyGWWHXBYCORAELN-UHFFFAOYSA-N
XLogP2.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.13
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-phosphorosobenzene?
The IUPAC name of 1,3-dimethyl-2-phosphorosobenzene (CID 67824362) is 1,3-dimethyl-2-phosphorosobenzene.
What is the SMILES notation for 1,3-dimethyl-2-phosphorosobenzene?
The canonical SMILES for 1,3-dimethyl-2-phosphorosobenzene is Cc1cccc(C)c1P=O.
What is the InChIKey of 1,3-dimethyl-2-phosphorosobenzene?
The InChIKey is GWWHXBYCORAELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9OP/c1-6-4-3-5-7(2)8(6)10-9/h3-5H,1-2H3.
What are the key properties of 1,3-dimethyl-2-phosphorosobenzene?
1,3-dimethyl-2-phosphorosobenzene has a molecular weight of 152.13 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-phosphorosobenzene is sourced from PubChem (CID 67824362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).