2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile

C12H15NO2 — CID 123563360

IUPAC2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile
SMILESC=CC(C#N)=C[C@@H]1[C@@H](C(=O)CO)C1(C)C
InChIInChI=1S/C12H15NO2/c1-4-8(6-13)5-9-11(10(15)7-14)12(9,2)3/h4-5,9,11,14H,1,7H2,2-3H3/t9-,11+/m1/s1
InChIKeyIFQUCSRSJAFHSS-KOLCDFICSA-N
MW205.26 g/mol
LogP1.46
Rot. Bonds4

About 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile

2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile (PubChem CID 123563360) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile.

Molecular Properties

Compound Name2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile
PubChem CID123563360
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile
SMILESC=CC(C#N)=C[C@@H]1[C@@H](C(=O)CO)C1(C)C
InChIInChI=1S/C12H15NO2/c1-4-8(6-13)5-9-11(10(15)7-14)12(9,2)3/h4-5,9,11,14H,1,7H2,2-3H3/t9-,11+/m1/s1
InChIKeyIFQUCSRSJAFHSS-KOLCDFICSA-N
XLogP1.46
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile?
The IUPAC name of 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile (CID 123563360) is 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile.
What is the SMILES notation for 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile?
The canonical SMILES for 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile is C=CC(C#N)=C[C@@H]1[C@@H](C(=O)CO)C1(C)C.
What is the InChIKey of 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile?
The InChIKey is IFQUCSRSJAFHSS-KOLCDFICSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-8(6-13)5-9-11(10(15)7-14)12(9,2)3/h4-5,9,11,14H,1,7H2,2-3H3/t9-,11+/m1/s1.
What are the key properties of 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile?
2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile has a molecular weight of 205.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3R)-3-(2-hydroxyacetyl)-2,2-dimethylcyclopropyl]methylidene]but-3-enenitrile is sourced from PubChem (CID 123563360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).