(2R,5S)-5-methyloxocane-2-carbonitrile

C9H15NO — CID 101364945

IUPAC(2R,5S)-5-methyloxocane-2-carbonitrile
SMILESC[C@H]1CCCO[C@@H](C#N)CC1
InChIInChI=1S/C9H15NO/c1-8-3-2-6-11-9(7-10)5-4-8/h8-9H,2-6H2,1H3/t8-,9+/m0/s1
InChIKeyBODOLFNVDVFLMP-DTWKUNHWSA-N
MW153.22 g/mol
LogP2.11
Rot. Bonds

About (2R,5S)-5-methyloxocane-2-carbonitrile

(2R,5S)-5-methyloxocane-2-carbonitrile (PubChem CID 101364945) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (2R,5S)-5-methyloxocane-2-carbonitrile.

Molecular Properties

Compound Name(2R,5S)-5-methyloxocane-2-carbonitrile
PubChem CID101364945
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(2R,5S)-5-methyloxocane-2-carbonitrile
SMILESC[C@H]1CCCO[C@@H](C#N)CC1
InChIInChI=1S/C9H15NO/c1-8-3-2-6-11-9(7-10)5-4-8/h8-9H,2-6H2,1H3/t8-,9+/m0/s1
InChIKeyBODOLFNVDVFLMP-DTWKUNHWSA-N
XLogP2.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-oxolane-2-carbonitrile;(2R)-oxolane-2-carbonitrile
CID 159887703
oxacyclohexadecane-2-carbonitrile
CID 10777153
methylcyclohexane;3-methyloxane
CID 144617317
methylcyclopentane
CID 7296
1,5,9,13,17,21-hexamethylcyclotetracosane
CID 164675975
2-(4-methylcyclohexyl)oxetane
CID 59188362
ethane;methylcyclohexane;dihydrate
CID 144526565
methylcyclohexane;phosphane;pentahydrochloride
CID 174057866
ethane;(3S)-3-methyloxane;sulfane
CID 158056662
acetonitrile;ethane;4-methylcyclohexan-1-ol
CID 142088226
3-methyloxane;oxolane
CID 139878979
(4-methylcyclohexyl)-(oxolan-2-yl)methanamine
CID 65331152

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-methyloxocane-2-carbonitrile?
The IUPAC name of (2R,5S)-5-methyloxocane-2-carbonitrile (CID 101364945) is (2R,5S)-5-methyloxocane-2-carbonitrile.
What is the SMILES notation for (2R,5S)-5-methyloxocane-2-carbonitrile?
The canonical SMILES for (2R,5S)-5-methyloxocane-2-carbonitrile is C[C@H]1CCCO[C@@H](C#N)CC1.
What is the InChIKey of (2R,5S)-5-methyloxocane-2-carbonitrile?
The InChIKey is BODOLFNVDVFLMP-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H15NO/c1-8-3-2-6-11-9(7-10)5-4-8/h8-9H,2-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-methyloxocane-2-carbonitrile?
(2R,5S)-5-methyloxocane-2-carbonitrile has a molecular weight of 153.22 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-methyloxocane-2-carbonitrile is sourced from PubChem (CID 101364945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).