3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile

C6H8ClN2O2P — CID 11390133

IUPAC3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile
SMILESN#CCCOP(Cl)OCCC#N
InChIInChI=1S/C6H8ClN2O2P/c7-12(10-5-1-3-8)11-6-2-4-9/h1-2,5-6H2
InChIKeyKCXNVTFOZKHLBV-UHFFFAOYSA-N
MW206.57 g/mol
LogP2.31
Rot. Bonds6

About 3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile

3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile (PubChem CID 11390133) has the molecular formula C6H8ClN2O2P and a molecular weight of 206.57 g/mol. Its IUPAC name is 3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile
PubChem CID11390133
Molecular FormulaC6H8ClN2O2P
Molecular Weight206.57 g/mol
Exact Mass206.00
IUPAC Name3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile
SMILESN#CCCOP(Cl)OCCC#N
InChIInChI=1S/C6H8ClN2O2P/c7-12(10-5-1-3-8)11-6-2-4-9/h1-2,5-6H2
InChIKeyKCXNVTFOZKHLBV-UHFFFAOYSA-N
XLogP2.31
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.57
LogP ≤ 52.31
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-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile (CID 11390133) is 3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile is N#CCCOP(Cl)OCCC#N.
What is the InChIKey of 3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile?
The InChIKey is KCXNVTFOZKHLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN2O2P/c7-12(10-5-1-3-8)11-6-2-4-9/h1-2,5-6H2.
What are the key properties of 3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile?
3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile has a molecular weight of 206.57 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(2-cyanoethoxy)phosphanyl]oxypropanenitrile is sourced from PubChem (CID 11390133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).