acetonitrile;2-cyanoethoxyphosphonamidous acid

C5H10N3O2P — CID 87496735

IUPACacetonitrile;2-cyanoethoxyphosphonamidous acid
SMILESCC#N.N#CCCOP(N)O
InChIInChI=1S/C3H7N2O2P.C2H3N/c4-2-1-3-7-8(5)6;1-2-3/h6H,1,3,5H2;1H3
InChIKeyMFWNCPVWQGWMET-UHFFFAOYSA-N
MW175.13 g/mol
LogP0.62
Rot. Bonds3

About acetonitrile;2-cyanoethoxyphosphonamidous acid

acetonitrile;2-cyanoethoxyphosphonamidous acid (PubChem CID 87496735) has the molecular formula C5H10N3O2P and a molecular weight of 175.13 g/mol. Its IUPAC name is acetonitrile;2-cyanoethoxyphosphonamidous acid.

Molecular Properties

Compound Nameacetonitrile;2-cyanoethoxyphosphonamidous acid
PubChem CID87496735
Molecular FormulaC5H10N3O2P
Molecular Weight175.13 g/mol
Exact Mass175.05
IUPAC Nameacetonitrile;2-cyanoethoxyphosphonamidous acid
SMILESCC#N.N#CCCOP(N)O
InChIInChI=1S/C3H7N2O2P.C2H3N/c4-2-1-3-7-8(5)6;1-2-3/h6H,1,3,5H2;1H3
InChIKeyMFWNCPVWQGWMET-UHFFFAOYSA-N
XLogP0.62
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 acetonitrile;2-cyanoethoxyphosphonamidous acid?
The IUPAC name of acetonitrile;2-cyanoethoxyphosphonamidous acid (CID 87496735) is acetonitrile;2-cyanoethoxyphosphonamidous acid.
What is the SMILES notation for acetonitrile;2-cyanoethoxyphosphonamidous acid?
The canonical SMILES for acetonitrile;2-cyanoethoxyphosphonamidous acid is CC#N.N#CCCOP(N)O.
What is the InChIKey of acetonitrile;2-cyanoethoxyphosphonamidous acid?
The InChIKey is MFWNCPVWQGWMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N2O2P.C2H3N/c4-2-1-3-7-8(5)6;1-2-3/h6H,1,3,5H2;1H3.
What are the key properties of acetonitrile;2-cyanoethoxyphosphonamidous acid?
acetonitrile;2-cyanoethoxyphosphonamidous acid has a molecular weight of 175.13 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-cyanoethoxyphosphonamidous acid is sourced from PubChem (CID 87496735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).