2-cyanoethyl phosphate

C3H4NO4P-2 — CID 4064087

IUPAC2-cyanoethyl phosphate
SMILESN#CCCOP(=O)([O-])[O-]
InChIInChI=1S/C3H6NO4P/c4-2-1-3-8-9(5,6)7/h1,3H2,(H2,5,6,7)/p-2
InChIKeyNJDPBWLDVFCXNP-UHFFFAOYSA-L
MW149.04 g/mol
LogP-1.25
Rot. Bonds3

About 2-cyanoethyl phosphate

2-cyanoethyl phosphate (PubChem CID 4064087) has the molecular formula C3H4NO4P-2 and a molecular weight of 149.04 g/mol. Its IUPAC name is 2-cyanoethyl phosphate.

Molecular Properties

Compound Name2-cyanoethyl phosphate
PubChem CID4064087
Molecular FormulaC3H4NO4P-2
Molecular Weight149.04 g/mol
Exact Mass148.99
IUPAC Name2-cyanoethyl phosphate
SMILESN#CCCOP(=O)([O-])[O-]
InChIInChI=1S/C3H6NO4P/c4-2-1-3-8-9(5,6)7/h1,3H2,(H2,5,6,7)/p-2
InChIKeyNJDPBWLDVFCXNP-UHFFFAOYSA-L
XLogP-1.25
TPSA96.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.04
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl phosphate?
The IUPAC name of 2-cyanoethyl phosphate (CID 4064087) is 2-cyanoethyl phosphate.
What is the SMILES notation for 2-cyanoethyl phosphate?
The canonical SMILES for 2-cyanoethyl phosphate is N#CCCOP(=O)([O-])[O-].
What is the InChIKey of 2-cyanoethyl phosphate?
The InChIKey is NJDPBWLDVFCXNP-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6NO4P/c4-2-1-3-8-9(5,6)7/h1,3H2,(H2,5,6,7)/p-2.
What are the key properties of 2-cyanoethyl phosphate?
2-cyanoethyl phosphate has a molecular weight of 149.04 g/mol, XLogP of -1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl phosphate is sourced from PubChem (CID 4064087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).