prop-2-enenitrile;dihydrate

C3H7NO2 — CID 175150408

IUPACprop-2-enenitrile;dihydrate
SMILESC=CC#N.O.O
InChIInChI=1S/C3H3N.2H2O/c1-2-3-4;;/h2H,1H2;2*1H2
InChIKeyAZIVKOWLTZUONO-UHFFFAOYSA-N
MW89.09 g/mol
LogP-0.95
Rot. Bonds

About prop-2-enenitrile;dihydrate

prop-2-enenitrile;dihydrate (PubChem CID 175150408) has the molecular formula C3H7NO2 and a molecular weight of 89.09 g/mol. Its IUPAC name is prop-2-enenitrile;dihydrate.

Molecular Properties

Compound Nameprop-2-enenitrile;dihydrate
PubChem CID175150408
Molecular FormulaC3H7NO2
Molecular Weight89.09 g/mol
Exact Mass89.05
IUPAC Nameprop-2-enenitrile;dihydrate
SMILESC=CC#N.O.O
InChIInChI=1S/C3H3N.2H2O/c1-2-3-4;;/h2H,1H2;2*1H2
InChIKeyAZIVKOWLTZUONO-UHFFFAOYSA-N
XLogP-0.95
TPSA86.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.09
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enenitrile;dihydrate?
The IUPAC name of prop-2-enenitrile;dihydrate (CID 175150408) is prop-2-enenitrile;dihydrate.
What is the SMILES notation for prop-2-enenitrile;dihydrate?
The canonical SMILES for prop-2-enenitrile;dihydrate is C=CC#N.O.O.
What is the InChIKey of prop-2-enenitrile;dihydrate?
The InChIKey is AZIVKOWLTZUONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N.2H2O/c1-2-3-4;;/h2H,1H2;2*1H2.
What are the key properties of prop-2-enenitrile;dihydrate?
prop-2-enenitrile;dihydrate has a molecular weight of 89.09 g/mol, XLogP of -0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enenitrile;dihydrate is sourced from PubChem (CID 175150408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).