(2R,6S)-2,6-dimethyloxane-4-carbonitrile

C8H13NO — CID 83904881

IUPAC(2R,6S)-2,6-dimethyloxane-4-carbonitrile
SMILESC[C@@H]1CC(C#N)C[C@H](C)O1
InChIInChI=1S/C8H13NO/c1-6-3-8(5-9)4-7(2)10-6/h6-8H,3-4H2,1-2H3/t6-,7+,8?
InChIKeyAQIPGWQPFWJPAO-DHBOJHSNSA-N
MW139.20 g/mol
LogP1.71
Rot. Bonds

About (2R,6S)-2,6-dimethyloxane-4-carbonitrile

(2R,6S)-2,6-dimethyloxane-4-carbonitrile (PubChem CID 83904881) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyloxane-4-carbonitrile.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyloxane-4-carbonitrile
PubChem CID83904881
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(2R,6S)-2,6-dimethyloxane-4-carbonitrile
SMILESC[C@@H]1CC(C#N)C[C@H](C)O1
InChIInChI=1S/C8H13NO/c1-6-3-8(5-9)4-7(2)10-6/h6-8H,3-4H2,1-2H3/t6-,7+,8?
InChIKeyAQIPGWQPFWJPAO-DHBOJHSNSA-N
XLogP1.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-((2-Ethylhexyl)oxy)propionitrile
CID 25053
2,2-Dimethyloxane-4-carbonitrile
CID 12296425
2-Ethoxy-2-(oxan-4-yl)acetonitrile
CID 66070893
2-(Oxan-2-yl)propanenitrile
CID 84064074
2-(2-Ethylhexyloxy)propionitrile
CID 3031188
2-[6-(Trifluoromethyl)oxan-3-yl]acetonitrile
CID 126556589
tetrahydro-2H-pyran-3-ylacetonitrile
CID 25220429
[2-Isopropyl-4-(3-methylbutyl)tetrahydropyran-4-yl]acetonitrile
CID 3786614
3-(2,2-Dimethyloxan-4-yl)-4-methylpentanenitrile
CID 4593732
2-Cyclohexyl-2-methoxyacetonitrile
CID 12841228
chloro-[(1S,2S,5S)-5-cyano-2-methoxycyclohexyl]mercury
CID 134889965
2-Fluoro-4-methoxycyclohexane-1-carbonitrile
CID 44227929

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyloxane-4-carbonitrile?
The IUPAC name of (2R,6S)-2,6-dimethyloxane-4-carbonitrile (CID 83904881) is (2R,6S)-2,6-dimethyloxane-4-carbonitrile.
What is the SMILES notation for (2R,6S)-2,6-dimethyloxane-4-carbonitrile?
The canonical SMILES for (2R,6S)-2,6-dimethyloxane-4-carbonitrile is C[C@@H]1CC(C#N)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-2,6-dimethyloxane-4-carbonitrile?
The InChIKey is AQIPGWQPFWJPAO-DHBOJHSNSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-3-8(5-9)4-7(2)10-6/h6-8H,3-4H2,1-2H3/t6-,7+,8?.
What are the key properties of (2R,6S)-2,6-dimethyloxane-4-carbonitrile?
(2R,6S)-2,6-dimethyloxane-4-carbonitrile has a molecular weight of 139.20 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyloxane-4-carbonitrile is sourced from PubChem (CID 83904881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).