2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite

C13H21N2O4P — CID 122427792

IUPAC2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite
SMILESC#CCNC(=O)CCCCCOP(OC)OCCC#N
InChIInChI=1S/C13H21N2O4P/c1-3-10-15-13(16)8-5-4-6-11-18-20(17-2)19-12-7-9-14/h1H,4-8,10-12H2,2H3,(H,15,16)
InChIKeyDNHWEHMRTFYAKG-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.12
Rot. Bonds12

About 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite

2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite (PubChem CID 122427792) has the molecular formula C13H21N2O4P and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite.

Molecular Properties

Compound Name2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite
PubChem CID122427792
Molecular FormulaC13H21N2O4P
Molecular Weight300.29 g/mol
Exact Mass300.12
IUPAC Name2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite
SMILESC#CCNC(=O)CCCCCOP(OC)OCCC#N
InChIInChI=1S/C13H21N2O4P/c1-3-10-15-13(16)8-5-4-6-11-18-20(17-2)19-12-7-9-14/h1H,4-8,10-12H2,2H3,(H,15,16)
InChIKeyDNHWEHMRTFYAKG-UHFFFAOYSA-N
XLogP2.12
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite?
The IUPAC name of 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite (CID 122427792) is 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite.
What is the SMILES notation for 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite?
The canonical SMILES for 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite is C#CCNC(=O)CCCCCOP(OC)OCCC#N.
What is the InChIKey of 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite?
The InChIKey is DNHWEHMRTFYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O4P/c1-3-10-15-13(16)8-5-4-6-11-18-20(17-2)19-12-7-9-14/h1H,4-8,10-12H2,2H3,(H,15,16).
What are the key properties of 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite?
2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite has a molecular weight of 300.29 g/mol, XLogP of 2.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl methyl [6-oxo-6-(prop-2-ynylamino)hexyl] phosphite is sourced from PubChem (CID 122427792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).