[dichloro(phosphono)methyl]phosphonic acid;methanamine

C2H9Cl2NO6P2 — CID 172784939

IUPAC[dichloro(phosphono)methyl]phosphonic acid;methanamine
SMILESCN.O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/CH4Cl2O6P2.CH5N/c2-1(3,10(4,5)6)11(7,8)9;1-2/h(H2,4,5,6)(H2,7,8,9);2H2,1H3
InChIKeyOTOGMKAQFSUDDM-UHFFFAOYSA-N
MW275.95 g/mol
LogP0.01
Rot. Bonds2

About [dichloro(phosphono)methyl]phosphonic acid;methanamine

[dichloro(phosphono)methyl]phosphonic acid;methanamine (PubChem CID 172784939) has the molecular formula C2H9Cl2NO6P2 and a molecular weight of 275.95 g/mol. Its IUPAC name is [dichloro(phosphono)methyl]phosphonic acid;methanamine.

Molecular Properties

Compound Name[dichloro(phosphono)methyl]phosphonic acid;methanamine
PubChem CID172784939
Molecular FormulaC2H9Cl2NO6P2
Molecular Weight275.95 g/mol
Exact Mass274.93
IUPAC Name[dichloro(phosphono)methyl]phosphonic acid;methanamine
SMILESCN.O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/CH4Cl2O6P2.CH5N/c2-1(3,10(4,5)6)11(7,8)9;1-2/h(H2,4,5,6)(H2,7,8,9);2H2,1H3
InChIKeyOTOGMKAQFSUDDM-UHFFFAOYSA-N
XLogP0.01
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.95
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[dichloro(phosphono)methyl]phosphonic acid
CID 25419
methanamine;phosphoric acid
CID 173433743
[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid
CID 54482610
trisodium;hydride;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 173043131
disodium;[dichloro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;hydrate
CID 140533737
[amino(diphosphono)methyl]phosphonic acid
CID 14009244
(2-amino-1-chloropropan-2-yl)phosphonic acid
CID 87518546
(2-chloro-1,1,2,2-tetrafluoroethyl)phosphonic acid
CID 163324645
1,1-difluoroethylphosphonic acid
CID 23183684
sodium;hydride;molecular hydrogen;phosphoric acid
CID 173211167
triphosphonomethylphosphonic acid
CID 23341767
sodium;hydride;methanol;phosphoric acid
CID 174975511

Frequently Asked Questions

What is the IUPAC name of [dichloro(phosphono)methyl]phosphonic acid;methanamine?
The IUPAC name of [dichloro(phosphono)methyl]phosphonic acid;methanamine (CID 172784939) is [dichloro(phosphono)methyl]phosphonic acid;methanamine.
What is the SMILES notation for [dichloro(phosphono)methyl]phosphonic acid;methanamine?
The canonical SMILES for [dichloro(phosphono)methyl]phosphonic acid;methanamine is CN.O=P(O)(O)C(Cl)(Cl)P(=O)(O)O.
What is the InChIKey of [dichloro(phosphono)methyl]phosphonic acid;methanamine?
The InChIKey is OTOGMKAQFSUDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4Cl2O6P2.CH5N/c2-1(3,10(4,5)6)11(7,8)9;1-2/h(H2,4,5,6)(H2,7,8,9);2H2,1H3.
What are the key properties of [dichloro(phosphono)methyl]phosphonic acid;methanamine?
[dichloro(phosphono)methyl]phosphonic acid;methanamine has a molecular weight of 275.95 g/mol, XLogP of 0.01, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dichloro(phosphono)methyl]phosphonic acid;methanamine is sourced from PubChem (CID 172784939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).