acetonitrile;methyl dihydrogen phosphate

C3H8NO4P — CID 161328274

IUPACacetonitrile;methyl dihydrogen phosphate
SMILESCC#N.COP(=O)(O)O
InChIInChI=1S/C2H3N.CH5O4P/c1-2-3;1-5-6(2,3)4/h1H3;1H3,(H2,2,3,4)
InChIKeyVLBKIYFZBVINNW-UHFFFAOYSA-N
MW153.07 g/mol
LogP0.26
Rot. Bonds1

About acetonitrile;methyl dihydrogen phosphate

acetonitrile;methyl dihydrogen phosphate (PubChem CID 161328274) has the molecular formula C3H8NO4P and a molecular weight of 153.07 g/mol. Its IUPAC name is acetonitrile;methyl dihydrogen phosphate.

Molecular Properties

Compound Nameacetonitrile;methyl dihydrogen phosphate
PubChem CID161328274
Molecular FormulaC3H8NO4P
Molecular Weight153.07 g/mol
Exact Mass153.02
IUPAC Nameacetonitrile;methyl dihydrogen phosphate
SMILESCC#N.COP(=O)(O)O
InChIInChI=1S/C2H3N.CH5O4P/c1-2-3;1-5-6(2,3)4/h1H3;1H3,(H2,2,3,4)
InChIKeyVLBKIYFZBVINNW-UHFFFAOYSA-N
XLogP0.26
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.07
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbanylium;methyl dihydrogen phosphate
CID 165007935
cobalt;methyl dihydrogen phosphate;nickel
CID 175031346
formaldehyde;bis(methyl dihydrogen phosphate)
CID 174780160
dipotassium;hydride;methyl dihydrogen phosphate
CID 174980148
N,N-dimethylmethanamine;methyl dihydrogen phosphate
CID 161217786
dimethyl hydrogen phosphate;heptahydrate
CID 175149976
acetonitrile;methyl acetate
CID 18363384
disodium;acetonitrile;hydrogen phosphate;propan-2-ol
CID 174970061
methyl dihydrogen phosphate;prop-2-enoic acid
CID 159593084
CID 172800669
CID 172800669
tris(dimethyl hydrogen phosphate);titanium
CID 131876605
fluoro(methoxy)phosphinic acid
CID 23235630

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methyl dihydrogen phosphate?
The IUPAC name of acetonitrile;methyl dihydrogen phosphate (CID 161328274) is acetonitrile;methyl dihydrogen phosphate.
What is the SMILES notation for acetonitrile;methyl dihydrogen phosphate?
The canonical SMILES for acetonitrile;methyl dihydrogen phosphate is CC#N.COP(=O)(O)O.
What is the InChIKey of acetonitrile;methyl dihydrogen phosphate?
The InChIKey is VLBKIYFZBVINNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.CH5O4P/c1-2-3;1-5-6(2,3)4/h1H3;1H3,(H2,2,3,4).
What are the key properties of acetonitrile;methyl dihydrogen phosphate?
acetonitrile;methyl dihydrogen phosphate has a molecular weight of 153.07 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methyl dihydrogen phosphate is sourced from PubChem (CID 161328274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).