methanol;3-methoxypropanenitrile;prop-2-enenitrile

C8H14N2O2 — CID 163626340

IUPACmethanol;3-methoxypropanenitrile;prop-2-enenitrile
SMILESC=CC#N.CO.COCCC#N
InChIInChI=1S/C4H7NO.C3H3N.CH4O/c1-6-4-2-3-5;1-2-3-4;1-2/h2,4H2,1H3;2H,1H2;2H,1H3
InChIKeyHSIJGEPUZKUYHG-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.85
Rot. Bonds2

About methanol;3-methoxypropanenitrile;prop-2-enenitrile

methanol;3-methoxypropanenitrile;prop-2-enenitrile (PubChem CID 163626340) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is methanol;3-methoxypropanenitrile;prop-2-enenitrile.

Molecular Properties

Compound Namemethanol;3-methoxypropanenitrile;prop-2-enenitrile
PubChem CID163626340
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namemethanol;3-methoxypropanenitrile;prop-2-enenitrile
SMILESC=CC#N.CO.COCCC#N
InChIInChI=1S/C4H7NO.C3H3N.CH4O/c1-6-4-2-3-5;1-2-3-4;1-2/h2,4H2,1H3;2H,1H2;2H,1H3
InChIKeyHSIJGEPUZKUYHG-UHFFFAOYSA-N
XLogP0.85
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropanenitrile
CID 161061289
ethane;3-methoxypropanenitrile
CID 142187534
ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile
CID 177057337
methanol;prop-2-enenitrile
CID 19700097
3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile
CID 161225112
3-[ethenyl(methoxy)phosphanyl]oxypropanenitrile
CID 144952761
prop-2-enenitrile;dihydrate
CID 175150408
3-[2-methoxyethyl(2-methylprop-2-enyl)amino]propanenitrile
CID 63286745
3-methylperoxypropanenitrile
CID 22946466
2-cyanoethyl prop-2-enyl hydrogen phosphate
CID 23116812
bis(2-cyanoethyl) 2-prop-2-enylpropanedioate
CID 130219794

Frequently Asked Questions

What is the IUPAC name of methanol;3-methoxypropanenitrile;prop-2-enenitrile?
The IUPAC name of methanol;3-methoxypropanenitrile;prop-2-enenitrile (CID 163626340) is methanol;3-methoxypropanenitrile;prop-2-enenitrile.
What is the SMILES notation for methanol;3-methoxypropanenitrile;prop-2-enenitrile?
The canonical SMILES for methanol;3-methoxypropanenitrile;prop-2-enenitrile is C=CC#N.CO.COCCC#N.
What is the InChIKey of methanol;3-methoxypropanenitrile;prop-2-enenitrile?
The InChIKey is HSIJGEPUZKUYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C3H3N.CH4O/c1-6-4-2-3-5;1-2-3-4;1-2/h2,4H2,1H3;2H,1H2;2H,1H3.
What are the key properties of methanol;3-methoxypropanenitrile;prop-2-enenitrile?
methanol;3-methoxypropanenitrile;prop-2-enenitrile has a molecular weight of 170.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3-methoxypropanenitrile;prop-2-enenitrile is sourced from PubChem (CID 163626340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).