2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile

C10H15NO2 — CID 22842892

IUPAC2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
SMILESC=CC[C@H]1C[C@H](CC#N)O[C@H](C)O1
InChIInChI=1S/C10H15NO2/c1-3-4-9-7-10(5-6-11)13-8(2)12-9/h3,8-10H,1,4-5,7H2,2H3/t8-,9+,10+/m1/s1
InChIKeyNKJABTDXHBAVCS-UTLUCORTSA-N
MW181.23 g/mol
LogP2.00
Rot. Bonds3

About 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile

2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile (PubChem CID 22842892) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
PubChem CID22842892
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
SMILESC=CC[C@H]1C[C@H](CC#N)O[C@H](C)O1
InChIInChI=1S/C10H15NO2/c1-3-4-9-7-10(5-6-11)13-8(2)12-9/h3,8-10H,1,4-5,7H2,2H3/t8-,9+,10+/m1/s1
InChIKeyNKJABTDXHBAVCS-UTLUCORTSA-N
XLogP2.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
The IUPAC name of 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile (CID 22842892) is 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
The canonical SMILES for 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile is C=CC[C@H]1C[C@H](CC#N)O[C@H](C)O1.
What is the InChIKey of 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
The InChIKey is NKJABTDXHBAVCS-UTLUCORTSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-4-9-7-10(5-6-11)13-8(2)12-9/h3,8-10H,1,4-5,7H2,2H3/t8-,9+,10+/m1/s1.
What are the key properties of 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile has a molecular weight of 181.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,6S)-2-methyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile is sourced from PubChem (CID 22842892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).