2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide

C9H12N3O3P — CID 138969093

IUPAC2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide
SMILESCOP1(=O)NN=NCC(c2ccccc2)O1
InChIInChI=1S/C9H12N3O3P/c1-14-16(13)12-11-10-7-9(15-16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,10,12,13)
InChIKeyLNAOTBTYYKDALC-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.47
Rot. Bonds2

About 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide

2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide (PubChem CID 138969093) has the molecular formula C9H12N3O3P and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide.

Molecular Properties

Compound Name2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide
PubChem CID138969093
Molecular FormulaC9H12N3O3P
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide
SMILESCOP1(=O)NN=NCC(c2ccccc2)O1
InChIInChI=1S/C9H12N3O3P/c1-14-16(13)12-11-10-7-9(15-16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,10,12,13)
InChIKeyLNAOTBTYYKDALC-UHFFFAOYSA-N
XLogP2.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-(2-phenyl-2-phosphonooxyethyl)azanium
CID 53875051
2-Methoxy-5-phenyl-1,3,2-oxazaphospholidine
CID 70377704
Dinitrophenyl-phosphoethanolamine
CID 140513468
1,3,2-Oxazaphospholidine, 2-methoxy-5-phenyl-, 2-sulfide
CID 180273
N-desmethylephedrine phosphate
CID 191695
(4S,5S)-2-chloro-4-methyl-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 134895441
(4S,5R)-2-chloro-4-methyl-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 134895458
(2-Azido-1-phenylethyl) dibenzyl phosphate
CID 138968880
2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2lambda5-oxatriazaphosphepine 2-oxide
CID 138969094
3-methoxy-4,7-dihydro-1H-2,4,5,6,3lambda5-benzoxatriazaphosphonine 3-oxide
CID 138969847
5-Phenyl-4,5-dihydro-1,2,3-oxadiazole
CID 154572908
(2-Azido-1-tert-butylperoxyethyl)benzene
CID 154711599

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide?
The IUPAC name of 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide (CID 138969093) is 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide.
What is the SMILES notation for 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide?
The canonical SMILES for 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide is COP1(=O)NN=NCC(c2ccccc2)O1.
What is the InChIKey of 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide?
The InChIKey is LNAOTBTYYKDALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3O3P/c1-14-16(13)12-11-10-7-9(15-16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,10,12,13).
What are the key properties of 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide?
2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide has a molecular weight of 241.19 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide is sourced from PubChem (CID 138969093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).