[chloro(cyano)methyl]-diethoxy-hydroxyphosphanium

C6H12ClNO3P+ — CID 171501326

IUPAC[chloro(cyano)methyl]-diethoxy-hydroxyphosphanium
SMILESCCO[P+](O)(OCC)C(Cl)C#N
InChIInChI=1S/C6H12ClNO3P/c1-3-10-12(9,11-4-2)6(7)5-8/h6,9H,3-4H2,1-2H3/q+1
InChIKeyQEOBCDUCQTXDNI-UHFFFAOYSA-N
MW212.59 g/mol
LogP1.90
Rot. Bonds5

About [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium

[chloro(cyano)methyl]-diethoxy-hydroxyphosphanium (PubChem CID 171501326) has the molecular formula C6H12ClNO3P+ and a molecular weight of 212.59 g/mol. Its IUPAC name is [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium.

Molecular Properties

Compound Name[chloro(cyano)methyl]-diethoxy-hydroxyphosphanium
PubChem CID171501326
Molecular FormulaC6H12ClNO3P+
Molecular Weight212.59 g/mol
Exact Mass212.02
IUPAC Name[chloro(cyano)methyl]-diethoxy-hydroxyphosphanium
SMILESCCO[P+](O)(OCC)C(Cl)C#N
InChIInChI=1S/C6H12ClNO3P/c1-3-10-12(9,11-4-2)6(7)5-8/h6,9H,3-4H2,1-2H3/q+1
InChIKeyQEOBCDUCQTXDNI-UHFFFAOYSA-N
XLogP1.90
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.59
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one
CID 159599505
CID 159597367
CID 159597367
chloro-dicyano-ethylphosphanium
CID 87318845
3-ethoxy-2-methylbutanenitrile
CID 14922695
2-(2-hydroxyethoxy)pentanenitrile
CID 103375829
strontium;1-ethoxyethanol;hydride
CID 174472576
dichloromethoxyethane
CID 12643245
2-ethoxy-3,3-dimethylbutanenitrile
CID 66073387
(3R,4R)-4-ethoxy-5-methylhexan-3-ol
CID 59039577
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
(2S)-2-hydroxypentanenitrile
CID 12548639
ethanamine;1-ethoxyethanol
CID 20501270

Frequently Asked Questions

What is the IUPAC name of [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium?
The IUPAC name of [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium (CID 171501326) is [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium.
What is the SMILES notation for [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium?
The canonical SMILES for [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium is CCO[P+](O)(OCC)C(Cl)C#N.
What is the InChIKey of [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium?
The InChIKey is QEOBCDUCQTXDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO3P/c1-3-10-12(9,11-4-2)6(7)5-8/h6,9H,3-4H2,1-2H3/q+1.
What are the key properties of [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium?
[chloro(cyano)methyl]-diethoxy-hydroxyphosphanium has a molecular weight of 212.59 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(cyano)methyl]-diethoxy-hydroxyphosphanium is sourced from PubChem (CID 171501326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).