cyanomethyl phosphono hydrogen phosphate

C2H5NO7P2 — CID 46236601

IUPACcyanomethyl phosphono hydrogen phosphate
SMILESN#CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C2H5NO7P2/c3-1-2-9-12(7,8)10-11(4,5)6/h2H2,(H,7,8)(H2,4,5,6)
InChIKeyBOMYLACKMKPNJD-UHFFFAOYSA-N
MW217.01 g/mol
LogP-0.26
Rot. Bonds4

About cyanomethyl phosphono hydrogen phosphate

cyanomethyl phosphono hydrogen phosphate (PubChem CID 46236601) has the molecular formula C2H5NO7P2 and a molecular weight of 217.01 g/mol. Its IUPAC name is cyanomethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Namecyanomethyl phosphono hydrogen phosphate
PubChem CID46236601
Molecular FormulaC2H5NO7P2
Molecular Weight217.01 g/mol
Exact Mass216.95
IUPAC Namecyanomethyl phosphono hydrogen phosphate
SMILESN#CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C2H5NO7P2/c3-1-2-9-12(7,8)10-11(4,5)6/h2H2,(H,7,8)(H2,4,5,6)
InChIKeyBOMYLACKMKPNJD-UHFFFAOYSA-N
XLogP-0.26
TPSA137.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.01
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Cyanoethyl dihydrogen phosphate
CID 78715
2-Cyanoethyl diphosphate
CID 46236602
2-Cyanoethyl phosphate
CID 4064087
Cyanomethyl dihydrogen phosphate
CID 19077309
2-Cyanoethyl fluoro hydrogen phosphate
CID 175605231
2-Cyanoethoxy-hydroxy-oxophosphanium
CID 10920557
Barium 2-cyanoethylphosphate hydrate
CID 16211285
Cyanomethyl dihydrogen phosphate;phosphoric acid
CID 22617442
Sodium 2-cyanoethyl hydrogen phosphate
CID 23704063
Potassium cyanomethyl hydrogen phosphate
CID 23715241
Cyanomethoxy-hydroxy-oxophosphanium
CID 87169800
Azane;cyanomethyl dihydrogen phosphate
CID 87510811

Frequently Asked Questions

What is the IUPAC name of cyanomethyl phosphono hydrogen phosphate?
The IUPAC name of cyanomethyl phosphono hydrogen phosphate (CID 46236601) is cyanomethyl phosphono hydrogen phosphate.
What is the SMILES notation for cyanomethyl phosphono hydrogen phosphate?
The canonical SMILES for cyanomethyl phosphono hydrogen phosphate is N#CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of cyanomethyl phosphono hydrogen phosphate?
The InChIKey is BOMYLACKMKPNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO7P2/c3-1-2-9-12(7,8)10-11(4,5)6/h2H2,(H,7,8)(H2,4,5,6).
What are the key properties of cyanomethyl phosphono hydrogen phosphate?
cyanomethyl phosphono hydrogen phosphate has a molecular weight of 217.01 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl phosphono hydrogen phosphate is sourced from PubChem (CID 46236601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).