3-methoxypropanenitrile

C8H14N2O2 — CID 161061289

IUPAC3-methoxypropanenitrile
SMILESCOCCC#N.COCCC#N
InChIInChI=1S/2C4H7NO/c2*1-6-4-2-3-5/h2*2,4H2,1H3
InChIKeyUDKVCUREWCBQML-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.09
Rot. Bonds4

About 3-methoxypropanenitrile

3-methoxypropanenitrile (PubChem CID 161061289) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-methoxypropanenitrile.

Molecular Properties

Compound Name3-methoxypropanenitrile
PubChem CID161061289
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3-methoxypropanenitrile
SMILESCOCCC#N.COCCC#N
InChIInChI=1S/2C4H7NO/c2*1-6-4-2-3-5/h2*2,4H2,1H3
InChIKeyUDKVCUREWCBQML-UHFFFAOYSA-N
XLogP1.09
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methoxypropanenitrile
CID 142187534
3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
methanol;3-methoxypropanenitrile;prop-2-enenitrile
CID 163626340
3-methylperoxypropanenitrile
CID 22946466
2-cyanoethyl dimethyl phosphate
CID 20665266
CID 162513189
CID 162513189
3-[2-cyanoethyl(3-methoxypropyl)amino]propanenitrile
CID 22497852
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-[4-(2-methoxyethyl)piperazin-1-yl]propanenitrile
CID 94254427
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271
3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
CID 177118275
2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate
CID 150676508

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropanenitrile?
The IUPAC name of 3-methoxypropanenitrile (CID 161061289) is 3-methoxypropanenitrile.
What is the SMILES notation for 3-methoxypropanenitrile?
The canonical SMILES for 3-methoxypropanenitrile is COCCC#N.COCCC#N.
What is the InChIKey of 3-methoxypropanenitrile?
The InChIKey is UDKVCUREWCBQML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7NO/c2*1-6-4-2-3-5/h2*2,4H2,1H3.
What are the key properties of 3-methoxypropanenitrile?
3-methoxypropanenitrile has a molecular weight of 170.21 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropanenitrile is sourced from PubChem (CID 161061289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).