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

C9H13NO2 — CID 18644854

IUPAC2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
SMILESC=CC[C@H]1C[C@@H](CC#N)OCO1
InChIInChI=1S/C9H13NO2/c1-2-3-8-6-9(4-5-10)12-7-11-8/h2,8-9H,1,3-4,6-7H2/t8-,9+/m0/s1
InChIKeyMRZZYZQPNNOOBQ-DTWKUNHWSA-N
MW167.21 g/mol
LogP1.61
Rot. Bonds3

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

2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile (PubChem CID 18644854) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
PubChem CID18644854
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
SMILESC=CC[C@H]1C[C@@H](CC#N)OCO1
InChIInChI=1S/C9H13NO2/c1-2-3-8-6-9(4-5-10)12-7-11-8/h2,8-9H,1,3-4,6-7H2/t8-,9+/m0/s1
InChIKeyMRZZYZQPNNOOBQ-DTWKUNHWSA-N
XLogP1.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.61
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-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
The IUPAC name of 2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile (CID 18644854) is 2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
The canonical SMILES for 2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile is C=CC[C@H]1C[C@@H](CC#N)OCO1.
What is the InChIKey of 2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
The InChIKey is MRZZYZQPNNOOBQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-3-8-6-9(4-5-10)12-7-11-8/h2,8-9H,1,3-4,6-7H2/t8-,9+/m0/s1.
What are the key properties of 2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile has a molecular weight of 167.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile is sourced from PubChem (CID 18644854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).