[acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium

C7H11NO4P+ — CID 130464311

IUPAC[acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium
SMILESCC(=O)OC(C#N)[P+](=O)OC(C)C
InChIInChI=1S/C7H11NO4P/c1-5(2)12-13(10)7(4-8)11-6(3)9/h5,7H,1-3H3/q+1
InChIKeyVDMPXALJGGENQD-UHFFFAOYSA-N
MW204.14 g/mol
LogP1.57
Rot. Bonds4

About [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium

[acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium (PubChem CID 130464311) has the molecular formula C7H11NO4P+ and a molecular weight of 204.14 g/mol. Its IUPAC name is [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium.

Molecular Properties

Compound Name[acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium
PubChem CID130464311
Molecular FormulaC7H11NO4P+
Molecular Weight204.14 g/mol
Exact Mass204.04
IUPAC Name[acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium
SMILESCC(=O)OC(C#N)[P+](=O)OC(C)C
InChIInChI=1S/C7H11NO4P/c1-5(2)12-13(10)7(4-8)11-6(3)9/h5,7H,1-3H3/q+1
InChIKeyVDMPXALJGGENQD-UHFFFAOYSA-N
XLogP1.57
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.14
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl acetate;hydrochloride
CID 87336432
(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium
CID 175143909
propane;propan-2-yl acetate
CID 23325886
[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115
propan-2-yl 2-cyanobutanoate
CID 14919504
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
[(1R)-5-bromo-1-cyanopentyl] acetate
CID 102294116
(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
CID 603543
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
acetic acid;1-cyanoprop-2-enyl acetate
CID 175153235
propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate
CID 153499614
[(3R,4S)-4-cyanohexan-3-yl] acetate
CID 15417614

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium?
The IUPAC name of [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium (CID 130464311) is [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium.
What is the SMILES notation for [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium?
The canonical SMILES for [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium is CC(=O)OC(C#N)[P+](=O)OC(C)C.
What is the InChIKey of [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium?
The InChIKey is VDMPXALJGGENQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4P/c1-5(2)12-13(10)7(4-8)11-6(3)9/h5,7H,1-3H3/q+1.
What are the key properties of [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium?
[acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium has a molecular weight of 204.14 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium is sourced from PubChem (CID 130464311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).