acetonitrile;ethaneperoxoic acid

C4H7NO3 — CID 160709042

IUPACacetonitrile;ethaneperoxoic acid
SMILESCC#N.CC(=O)OO
InChIInChI=1S/C2H3N.C2H4O3/c1-2-3;1-2(3)5-4/h1H3;4H,1H3
InChIKeyRRPMFRMERZDYQR-UHFFFAOYSA-N
MW117.10 g/mol
LogP0.55
Rot. Bonds

About acetonitrile;ethaneperoxoic acid

acetonitrile;ethaneperoxoic acid (PubChem CID 160709042) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is acetonitrile;ethaneperoxoic acid.

Molecular Properties

Compound Nameacetonitrile;ethaneperoxoic acid
PubChem CID160709042
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Nameacetonitrile;ethaneperoxoic acid
SMILESCC#N.CC(=O)OO
InChIInChI=1S/C2H3N.C2H4O3/c1-2-3;1-2(3)5-4/h1H3;4H,1H3
InChIKeyRRPMFRMERZDYQR-UHFFFAOYSA-N
XLogP0.55
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

acetonitrile;methyl acetate
CID 18363384
CID 87069860
CID 87069860
aluminum ethaneperoxoic acid
CID 22172567
bis(acetonitrile);bis(propan-2-one)
CID 163880321
ethaneperoxoic acid;yttrium
CID 88646363
sodium;ethaneperoxoic acid;bromide
CID 175568504
acetic acid;pentakis(acetonitrile)
CID 173433569
ethaneperoxoic acid;methoxymethane
CID 87834215
ethane;ethaneperoxoic acid;methanamine
CID 159871057
bis(acetonitrile);ethyl acetate
CID 87902691
acetonitrile;ethyl acetate
CID 158437642
acetonitrile;azane;formyl acetate
CID 174795258

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethaneperoxoic acid?
The IUPAC name of acetonitrile;ethaneperoxoic acid (CID 160709042) is acetonitrile;ethaneperoxoic acid.
What is the SMILES notation for acetonitrile;ethaneperoxoic acid?
The canonical SMILES for acetonitrile;ethaneperoxoic acid is CC#N.CC(=O)OO.
What is the InChIKey of acetonitrile;ethaneperoxoic acid?
The InChIKey is RRPMFRMERZDYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.C2H4O3/c1-2-3;1-2(3)5-4/h1H3;4H,1H3.
What are the key properties of acetonitrile;ethaneperoxoic acid?
acetonitrile;ethaneperoxoic acid has a molecular weight of 117.10 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethaneperoxoic acid is sourced from PubChem (CID 160709042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).