ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile

C12H24N2O2 — CID 156730636

IUPACethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile
SMILESCC.CO.N#CC1(N2CCCCC2)COC1
InChIInChI=1S/C9H14N2O.C2H6.CH4O/c10-6-9(7-12-8-9)11-4-2-1-3-5-11;2*1-2/h1-5,7-8H2;1-2H3;2H,1H3
InChIKeyROESWVPWZPKCLK-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.40
Rot. Bonds1

About ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile

ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile (PubChem CID 156730636) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile.

Molecular Properties

Compound Nameethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile
PubChem CID156730636
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile
SMILESCC.CO.N#CC1(N2CCCCC2)COC1
InChIInChI=1S/C9H14N2O.C2H6.CH4O/c10-6-9(7-12-8-9)11-4-2-1-3-5-11;2*1-2/h1-5,7-8H2;1-2H3;2H,1H3
InChIKeyROESWVPWZPKCLK-UHFFFAOYSA-N
XLogP1.40
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile
CID 65072657
tert-butyl 4-(3-cyanooxolan-3-yl)piperazine-1-carboxylate
CID 162747953
3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile
CID 113491787
1-(4,4-difluoropiperidin-1-yl)cyclopentane-1-carbonitrile
CID 142602894
3-piperidin-1-yloxetane-3-carboxylic acid
CID 105441554
3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile
CID 70316197
1-piperidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64759069
1-(1-cyanocyclopentyl)piperidine-4-carboxylic acid
CID 28703472
3-morpholin-4-ylpiperidine-3-carbonitrile
CID 79308459
4-piperazin-1-yloxepane-4-carbonitrile
CID 65078898
3-(1-methylpiperidine-4-carbonyl)oxetane-3-carbonitrile
CID 116922347
2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 115511070

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile?
The IUPAC name of ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile (CID 156730636) is ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile.
What is the SMILES notation for ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile?
The canonical SMILES for ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile is CC.CO.N#CC1(N2CCCCC2)COC1.
What is the InChIKey of ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile?
The InChIKey is ROESWVPWZPKCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.C2H6.CH4O/c10-6-9(7-12-8-9)11-4-2-1-3-5-11;2*1-2/h1-5,7-8H2;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile?
ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile has a molecular weight of 228.34 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile is sourced from PubChem (CID 156730636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).