(E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile

C8H10N2O — CID 131862955

IUPAC(E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile
SMILESCCC(C)(O)/C(C#N)=C/C#N
InChIInChI=1S/C8H10N2O/c1-3-8(2,11)7(6-10)4-5-9/h4,11H,3H2,1-2H3/b7-4+
InChIKeyHRSOEDYHYKGHNN-QPJJXVBHSA-N
MW150.18 g/mol
LogP1.12
Rot. Bonds2

About (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile

(E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile (PubChem CID 131862955) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile
PubChem CID131862955
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile
SMILESCCC(C)(O)/C(C#N)=C/C#N
InChIInChI=1S/C8H10N2O/c1-3-8(2,11)7(6-10)4-5-9/h4,11H,3H2,1-2H3/b7-4+
InChIKeyHRSOEDYHYKGHNN-QPJJXVBHSA-N
XLogP1.12
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(1-Hydroxy-1-methylethyl)-2-butenedinitrile
CID 131862954
(Z)-2-(2-hydroxypropan-2-yl)but-2-enedinitrile
CID 101397632
4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile
CID 175564240
(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile
CID 14222396
(E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile
CID 14266422
(2Z)-2-(2-hydroxy-2-methylpropylidene)hexanenitrile
CID 14266432
(E)-3-hydroxy-3,4-dimethylhex-4-enenitrile
CID 15174574
(3R)-3-hydroxy-3,6-dimethylhept-5-enenitrile
CID 49783365
2-(2-Hydroxypropan-2-yl)but-2-enedinitrile
CID 86241015
(Z)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile
CID 101397633
(2Z,5S,6E)-5-hydroxy-5,6-dimethylocta-2,6-dienenitrile
CID 102424511
(2Z,5R,6E)-5-hydroxy-5,6-dimethylocta-2,6-dienenitrile
CID 102424512

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile?
The IUPAC name of (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile (CID 131862955) is (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile.
What is the SMILES notation for (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile?
The canonical SMILES for (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile is CCC(C)(O)/C(C#N)=C/C#N.
What is the InChIKey of (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile?
The InChIKey is HRSOEDYHYKGHNN-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H10N2O/c1-3-8(2,11)7(6-10)4-5-9/h4,11H,3H2,1-2H3/b7-4+.
What are the key properties of (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile?
(E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile has a molecular weight of 150.18 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile is sourced from PubChem (CID 131862955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).