2-ethoxybut-2-enenitrile

C6H9NO — CID 133053724

IUPAC2-ethoxybut-2-enenitrile
SMILESCC=C(C#N)OCC
InChIInChI=1S/C6H9NO/c1-3-6(5-7)8-4-2/h3H,4H2,1-2H3
InChIKeyHPHUOJKREZFAPP-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.45
Rot. Bonds2

About 2-ethoxybut-2-enenitrile

2-ethoxybut-2-enenitrile (PubChem CID 133053724) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-ethoxybut-2-enenitrile.

Molecular Properties

Compound Name2-ethoxybut-2-enenitrile
PubChem CID133053724
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-ethoxybut-2-enenitrile
SMILESCC=C(C#N)OCC
InChIInChI=1S/C6H9NO/c1-3-6(5-7)8-4-2/h3H,4H2,1-2H3
InChIKeyHPHUOJKREZFAPP-UHFFFAOYSA-N
XLogP1.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-cyano-3-ethoxyprop-2-enoic acid
CID 86138511
2-[ethoxy(iodo)methylidene]propanedinitrile
CID 143500919
3,4-diethoxyhexa-2,4-diene
CID 141009141
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
ethyl 1-cyano-N-ethylmethanimidate
CID 172782517
carbonocyanidic acid;ethyl cyanoformate
CID 157482819
sodium (E)-2-cyano-1-ethoxyethenolate
CID 23666822
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
bis(acetonitrile);ethyl acetate
CID 87902691
acetonitrile;ethyl acetate
CID 158437642
O-cyano carbamothioate;ethane;O-ethyl carbamothioate
CID 87115066
2-ethoxybut-2-ene;silane
CID 174428196

Frequently Asked Questions

What is the IUPAC name of 2-ethoxybut-2-enenitrile?
The IUPAC name of 2-ethoxybut-2-enenitrile (CID 133053724) is 2-ethoxybut-2-enenitrile.
What is the SMILES notation for 2-ethoxybut-2-enenitrile?
The canonical SMILES for 2-ethoxybut-2-enenitrile is CC=C(C#N)OCC.
What is the InChIKey of 2-ethoxybut-2-enenitrile?
The InChIKey is HPHUOJKREZFAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(5-7)8-4-2/h3H,4H2,1-2H3.
What are the key properties of 2-ethoxybut-2-enenitrile?
2-ethoxybut-2-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybut-2-enenitrile is sourced from PubChem (CID 133053724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).