2-cyanoethyl phosphono hydrogen phosphate

C3H7NO7P2 — CID 46236602

IUPAC2-cyanoethyl phosphono hydrogen phosphate
SMILESN#CCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H7NO7P2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h1,3H2,(H,8,9)(H2,5,6,7)
InChIKeyZHZWKNUKMAEFIW-UHFFFAOYSA-N
MW231.04 g/mol
LogP0.13
Rot. Bonds5

About 2-cyanoethyl phosphono hydrogen phosphate

2-cyanoethyl phosphono hydrogen phosphate (PubChem CID 46236602) has the molecular formula C3H7NO7P2 and a molecular weight of 231.04 g/mol. Its IUPAC name is 2-cyanoethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-cyanoethyl phosphono hydrogen phosphate
PubChem CID46236602
Molecular FormulaC3H7NO7P2
Molecular Weight231.04 g/mol
Exact Mass230.97
IUPAC Name2-cyanoethyl phosphono hydrogen phosphate
SMILESN#CCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H7NO7P2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h1,3H2,(H,8,9)(H2,5,6,7)
InChIKeyZHZWKNUKMAEFIW-UHFFFAOYSA-N
XLogP0.13
TPSA137.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1)
CID 78714
2-Cyanoethyl dihydrogen phosphate
CID 78715
Cyanomethyl diphosphate
CID 46236601
2-Cyanoethyl phosphate
CID 4064087
Cyanomethyl dihydrogen phosphate
CID 19077309
2-Cyanoethyl difluoro phosphate
CID 175605221
2-Cyanoethoxy(fluoro)phosphinic acid
CID 175605230
2-Cyanoethyl fluoro hydrogen phosphate
CID 175605231
2-Cyanoethyl phosphate barium salt dihydrate
CID 21312900
2-Cyanoethoxy-hydroxy-oxophosphanium
CID 10920557
2-Cyanoethyl ethyl hydrogen phosphate
CID 12982306
2-Cyanoethyl dihydrogen phosphite
CID 14354114

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl phosphono hydrogen phosphate?
The IUPAC name of 2-cyanoethyl phosphono hydrogen phosphate (CID 46236602) is 2-cyanoethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-cyanoethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-cyanoethyl phosphono hydrogen phosphate is N#CCCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-cyanoethyl phosphono hydrogen phosphate?
The InChIKey is ZHZWKNUKMAEFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO7P2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h1,3H2,(H,8,9)(H2,5,6,7).
What are the key properties of 2-cyanoethyl phosphono hydrogen phosphate?
2-cyanoethyl phosphono hydrogen phosphate has a molecular weight of 231.04 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl phosphono hydrogen phosphate is sourced from PubChem (CID 46236602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).