6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide

C12H17O3P — CID 13356972

IUPAC6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide
SMILESCOc1cc2c(cc1OC)CP(C)(=O)CC2
InChIInChI=1S/C12H17O3P/c1-14-11-6-9-4-5-16(3,13)8-10(9)7-12(11)15-2/h6-7H,4-5,8H2,1-3H3
InChIKeyOLEOCMNNFNYNSS-UHFFFAOYSA-N
MW240.24 g/mol
LogP2.75
Rot. Bonds2

About 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide

6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide (PubChem CID 13356972) has the molecular formula C12H17O3P and a molecular weight of 240.24 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide
PubChem CID13356972
Molecular FormulaC12H17O3P
Molecular Weight240.24 g/mol
Exact Mass240.09
IUPAC Name6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide
SMILESCOc1cc2c(cc1OC)CP(C)(=O)CC2
InChIInChI=1S/C12H17O3P/c1-14-11-6-9-4-5-16(3,13)8-10(9)7-12(11)15-2/h6-7H,4-5,8H2,1-3H3
InChIKeyOLEOCMNNFNYNSS-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide?
The IUPAC name of 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide (CID 13356972) is 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide?
The canonical SMILES for 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide is COc1cc2c(cc1OC)CP(C)(=O)CC2.
What is the InChIKey of 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide?
The InChIKey is OLEOCMNNFNYNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O3P/c1-14-11-6-9-4-5-16(3,13)8-10(9)7-12(11)15-2/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide?
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide has a molecular weight of 240.24 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide is sourced from PubChem (CID 13356972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).