3-(oxolan-2-ylmethyl)oxane-3-carbonitrile

C11H17NO2 — CID 65395219

IUPAC3-(oxolan-2-ylmethyl)oxane-3-carbonitrile
SMILESN#CC1(CC2CCCO2)CCCOC1
InChIInChI=1S/C11H17NO2/c12-8-11(4-2-5-13-9-11)7-10-3-1-6-14-10/h10H,1-7,9H2
InChIKeyPECFYAHUEMQOLK-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.88
Rot. Bonds2

About 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile

3-(oxolan-2-ylmethyl)oxane-3-carbonitrile (PubChem CID 65395219) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)oxane-3-carbonitrile
PubChem CID65395219
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3-(oxolan-2-ylmethyl)oxane-3-carbonitrile
SMILESN#CC1(CC2CCCO2)CCCOC1
InChIInChI=1S/C11H17NO2/c12-8-11(4-2-5-13-9-11)7-10-3-1-6-14-10/h10H,1-7,9H2
InChIKeyPECFYAHUEMQOLK-UHFFFAOYSA-N
XLogP1.88
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Isopropyl-4-(3-methylbutyl)tetrahydropyran-4-yl]acetonitrile
CID 3786614
4-Pentyloxane-4-carbonitrile
CID 65379353
2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile
CID 1763843
2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile
CID 1763844
2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile
CID 7091092
2-[(2R,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile
CID 7091093
2-Tert-butyloxane-3-carbonitrile
CID 64434961
1-[2-(Oxolan-2-yl)ethyl]cyclopentane-1-carbonitrile
CID 65376179
1-[2-(Oxolan-2-yl)ethyl]cyclobutane-1-carbonitrile
CID 65376215
1-[3-(Oxolan-2-yl)propyl]cyclohexane-1-carbonitrile
CID 65376375
1-[3-(Oxolan-2-yl)propyl]cyclobutane-1-carbonitrile
CID 65376415
1-(Oxolan-2-ylmethyl)cyclopentane-1-carbonitrile
CID 65376596

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile?
The IUPAC name of 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile (CID 65395219) is 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile?
The canonical SMILES for 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile is N#CC1(CC2CCCO2)CCCOC1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile?
The InChIKey is PECFYAHUEMQOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c12-8-11(4-2-5-13-9-11)7-10-3-1-6-14-10/h10H,1-7,9H2.
What are the key properties of 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile?
3-(oxolan-2-ylmethyl)oxane-3-carbonitrile has a molecular weight of 195.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)oxane-3-carbonitrile is sourced from PubChem (CID 65395219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).