(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile

C7H11NO — CID 14222396

IUPAC(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile
SMILESC/C=C(\C#N)C(C)(C)O
InChIInChI=1S/C7H11NO/c1-4-6(5-8)7(2,3)9/h4,9H,1-3H3/b6-4+
InChIKeyVTRFTYRTSANOKH-GQCTYLIASA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds1

About (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile

(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile (PubChem CID 14222396) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile
PubChem CID14222396
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile
SMILESC/C=C(\C#N)C(C)(C)O
InChIInChI=1S/C7H11NO/c1-4-6(5-8)7(2,3)9/h4,9H,1-3H3/b6-4+
InChIKeyVTRFTYRTSANOKH-GQCTYLIASA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-4-methyl-2-pentenenitrile
CID 73186853
(E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile
CID 131862955
(E)-4-hydroxy-4-methylpent-2-enenitrile
CID 13733434
3-Hydroxy-3-methyl-2-methylidenebutanenitrile
CID 14222398
(2E)-2-(1-Hydroxy-1-methylethyl)-2-butenedinitrile
CID 131862954
(Z)-2-(2-hydroxypropan-2-yl)but-2-enedinitrile
CID 101397632
(Z)-2-(1-hydroxyethenyl)pent-2-enenitrile
CID 149153632
(E,2R)-2-ethyl-2-hydroxypent-3-enenitrile
CID 10606743
(E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile
CID 14266422
(E)-3-hydroxy-3,4-dimethylhex-4-enenitrile
CID 15174574
2-Hydroxy-2,4-dimethylpent-3-enenitrile
CID 66180051
4-Hydroxy-3,4-dimethylpent-2-enenitrile
CID 71441732

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile?
The IUPAC name of (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile (CID 14222396) is (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile.
What is the SMILES notation for (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile?
The canonical SMILES for (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile is C/C=C(\C#N)C(C)(C)O.
What is the InChIKey of (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile?
The InChIKey is VTRFTYRTSANOKH-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11NO/c1-4-6(5-8)7(2,3)9/h4,9H,1-3H3/b6-4+.
What are the key properties of (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile?
(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile is sourced from PubChem (CID 14222396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).