3-cyanopropoxy-ethoxy-oxophosphanium

C6H11NO3P+ — CID 174717255

IUPAC3-cyanopropoxy-ethoxy-oxophosphanium
SMILESCCO[P+](=O)OCCCC#N
InChIInChI=1S/C6H11NO3P/c1-2-9-11(8)10-6-4-3-5-7/h2-4,6H2,1H3/q+1
InChIKeyMBEJQKUPASTBCB-UHFFFAOYSA-N
MW176.13 g/mol
LogP2.00
Rot. Bonds6

About 3-cyanopropoxy-ethoxy-oxophosphanium

3-cyanopropoxy-ethoxy-oxophosphanium (PubChem CID 174717255) has the molecular formula C6H11NO3P+ and a molecular weight of 176.13 g/mol. Its IUPAC name is 3-cyanopropoxy-ethoxy-oxophosphanium.

Molecular Properties

Compound Name3-cyanopropoxy-ethoxy-oxophosphanium
PubChem CID174717255
Molecular FormulaC6H11NO3P+
Molecular Weight176.13 g/mol
Exact Mass176.05
IUPAC Name3-cyanopropoxy-ethoxy-oxophosphanium
SMILESCCO[P+](=O)OCCCC#N
InChIInChI=1S/C6H11NO3P/c1-2-9-11(8)10-6-4-3-5-7/h2-4,6H2,1H3/q+1
InChIKeyMBEJQKUPASTBCB-UHFFFAOYSA-N
XLogP2.00
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-cyanopropoxy-ethoxy-oxophosphanium?
The IUPAC name of 3-cyanopropoxy-ethoxy-oxophosphanium (CID 174717255) is 3-cyanopropoxy-ethoxy-oxophosphanium.
What is the SMILES notation for 3-cyanopropoxy-ethoxy-oxophosphanium?
The canonical SMILES for 3-cyanopropoxy-ethoxy-oxophosphanium is CCO[P+](=O)OCCCC#N.
What is the InChIKey of 3-cyanopropoxy-ethoxy-oxophosphanium?
The InChIKey is MBEJQKUPASTBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3P/c1-2-9-11(8)10-6-4-3-5-7/h2-4,6H2,1H3/q+1.
What are the key properties of 3-cyanopropoxy-ethoxy-oxophosphanium?
3-cyanopropoxy-ethoxy-oxophosphanium has a molecular weight of 176.13 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropoxy-ethoxy-oxophosphanium is sourced from PubChem (CID 174717255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).