3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile

C12H19N3O3 — CID 86745402

IUPAC3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
SMILESCC(OCCC#N)OCCC#N.COCCC#N
InChIInChI=1S/C8H12N2O2.C4H7NO/c1-8(11-6-2-4-9)12-7-3-5-10;1-6-4-2-3-5/h8H,2-3,6-7H2,1H3;2,4H2,1H3
InChIKeyPXDQHNQSIDDOPB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.74
Rot. Bonds8

About 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile

3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile (PubChem CID 86745402) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile.

Molecular Properties

Compound Name3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
PubChem CID86745402
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
SMILESCC(OCCC#N)OCCC#N.COCCC#N
InChIInChI=1S/C8H12N2O2.C4H7NO/c1-8(11-6-2-4-9)12-7-3-5-10;1-6-4-2-3-5/h8H,2-3,6-7H2,1H3;2,4H2,1H3
InChIKeyPXDQHNQSIDDOPB-UHFFFAOYSA-N
XLogP1.74
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropanenitrile
CID 161061289
ethane;3-methoxypropanenitrile
CID 142187534
3-(1-bromoethoxy)propanenitrile
CID 151174182
methanol;3-methoxypropanenitrile;prop-2-enenitrile
CID 163626340
1-ethoxy-1-[2-(2-methoxyethoxy)ethoxy]ethane
CID 87172794
3-methylperoxypropanenitrile
CID 22946466
3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile
CID 163492336
3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
CID 177118275
2-cyanoethoxy-[di(propan-2-yl)amino]-dihydroxyphosphanium
CID 57227834
3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile
CID 170097064
1,1-diethoxyethane;stannane
CID 87529398
3-(1,2,3-trifluoropropoxy)propanenitrile
CID 175462226

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile?
The IUPAC name of 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile (CID 86745402) is 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile.
What is the SMILES notation for 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile?
The canonical SMILES for 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile is CC(OCCC#N)OCCC#N.COCCC#N.
What is the InChIKey of 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile?
The InChIKey is PXDQHNQSIDDOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C4H7NO/c1-8(11-6-2-4-9)12-7-3-5-10;1-6-4-2-3-5/h8H,2-3,6-7H2,1H3;2,4H2,1H3.
What are the key properties of 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile?
3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile has a molecular weight of 253.30 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile is sourced from PubChem (CID 86745402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).