(E)-2-hydroxybut-2-enedinitrile

C4H2N2O — CID 87683842

IUPAC(E)-2-hydroxybut-2-enedinitrile
SMILESN#C/C=C(/O)C#N
InChIInChI=1S/C4H2N2O/c5-2-1-4(7)3-6/h1,7H/b4-1+
InChIKeyFDYBMVIGKSEJCB-DAFODLJHSA-N
MW94.07 g/mol
LogP0.48
Rot. Bonds

About (E)-2-hydroxybut-2-enedinitrile

(E)-2-hydroxybut-2-enedinitrile (PubChem CID 87683842) has the molecular formula C4H2N2O and a molecular weight of 94.07 g/mol. Its IUPAC name is (E)-2-hydroxybut-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-hydroxybut-2-enedinitrile
PubChem CID87683842
Molecular FormulaC4H2N2O
Molecular Weight94.07 g/mol
Exact Mass94.02
IUPAC Name(E)-2-hydroxybut-2-enedinitrile
SMILESN#C/C=C(/O)C#N
InChIInChI=1S/C4H2N2O/c5-2-1-4(7)3-6/h1,7H/b4-1+
InChIKeyFDYBMVIGKSEJCB-DAFODLJHSA-N
XLogP0.48
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.07
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxybut-2-enedinitrile?
The IUPAC name of (E)-2-hydroxybut-2-enedinitrile (CID 87683842) is (E)-2-hydroxybut-2-enedinitrile.
What is the SMILES notation for (E)-2-hydroxybut-2-enedinitrile?
The canonical SMILES for (E)-2-hydroxybut-2-enedinitrile is N#C/C=C(/O)C#N.
What is the InChIKey of (E)-2-hydroxybut-2-enedinitrile?
The InChIKey is FDYBMVIGKSEJCB-DAFODLJHSA-N. The full InChI is InChI=1S/C4H2N2O/c5-2-1-4(7)3-6/h1,7H/b4-1+.
What are the key properties of (E)-2-hydroxybut-2-enedinitrile?
(E)-2-hydroxybut-2-enedinitrile has a molecular weight of 94.07 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxybut-2-enedinitrile is sourced from PubChem (CID 87683842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).