azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide

C13H17NO6P2 — CID 159712054

IUPACazane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESC.N.O=P1([O-])Oc2ccccc2-c2ccccc21.[2H]O[P+](=O)O
InChIInChI=1S/C12H9O3P.CH4.H3N.HO3P/c13-16(14)12-8-4-2-6-10(12)9-5-1-3-7-11(9)15-16;;;1-4(2)3/h1-8H,(H,13,14);1H4;1H3;(H-,1,2,3)/i/hD
InChIKeyQXODCHLLHYEYRP-DYCDLGHISA-N
MW346.23 g/mol
LogP2.35
Rot. Bonds1

About azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide

azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 159712054) has the molecular formula C13H17NO6P2 and a molecular weight of 346.23 g/mol. Its IUPAC name is azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Nameazane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID159712054
Molecular FormulaC13H17NO6P2
Molecular Weight346.23 g/mol
Exact Mass346.06
IUPAC Nameazane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESC.N.O=P1([O-])Oc2ccccc2-c2ccccc21.[2H]O[P+](=O)O
InChIInChI=1S/C12H9O3P.CH4.H3N.HO3P/c13-16(14)12-8-4-2-6-10(12)9-5-1-3-7-11(9)15-16;;;1-4(2)3/h1-8H,(H,13,14);1H4;1H3;(H-,1,2,3)/i/hD
InChIKeyQXODCHLLHYEYRP-DYCDLGHISA-N
XLogP2.35
TPSA141.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)sulfonylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 155351564
6-cyclohexa-1,4-dien-1-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 151320639
6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide;1,4-xylene
CID 158354295
CID 157451486
CID 157451486
6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 90446218
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
CID 155313188
2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 20662902
2,2-dimethyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 14686892
6-chlorobenzo[c][2,1]benzoxaphosphinine 6-oxide;[chloro(phenyl)phosphoryl]benzene
CID 158016328
4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 126692418
3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propane-1,2-diol
CID 20662894
6-prop-2-ynylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 174185485

Frequently Asked Questions

What is the IUPAC name of azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide (CID 159712054) is azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide is C.N.O=P1([O-])Oc2ccccc2-c2ccccc21.[2H]O[P+](=O)O.
What is the InChIKey of azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is QXODCHLLHYEYRP-DYCDLGHISA-N. The full InChI is InChI=1S/C12H9O3P.CH4.H3N.HO3P/c13-16(14)12-8-4-2-6-10(12)9-5-1-3-7-11(9)15-16;;;1-4(2)3/h1-8H,(H,13,14);1H4;1H3;(H-,1,2,3)/i/hD.
What are the key properties of azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide?
azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 346.23 g/mol, XLogP of 2.35, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;deuteriooxy-hydroxy-oxophosphanium;methane;6-oxidobenzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 159712054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).