ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile

C9H18N2O — CID 177033557

IUPACethane;4-hydroxy-1-methylpiperidine-3-carbonitrile
SMILESCC.CN1CCC(O)C(C#N)C1
InChIInChI=1S/C7H12N2O.C2H6/c1-9-3-2-7(10)6(4-8)5-9;1-2/h6-7,10H,2-3,5H2,1H3;1-2H3
InChIKeyFYODGUKUDWZXKC-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.85
Rot. Bonds

About ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile

ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile (PubChem CID 177033557) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Nameethane;4-hydroxy-1-methylpiperidine-3-carbonitrile
PubChem CID177033557
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Nameethane;4-hydroxy-1-methylpiperidine-3-carbonitrile
SMILESCC.CN1CCC(O)C(C#N)C1
InChIInChI=1S/C7H12N2O.C2H6/c1-9-3-2-7(10)6(4-8)5-9;1-2/h6-7,10H,2-3,5H2,1H3;1-2H3
InChIKeyFYODGUKUDWZXKC-UHFFFAOYSA-N
XLogP0.85
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile?
The IUPAC name of ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile (CID 177033557) is ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile.
What is the SMILES notation for ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile?
The canonical SMILES for ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile is CC.CN1CCC(O)C(C#N)C1.
What is the InChIKey of ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile?
The InChIKey is FYODGUKUDWZXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C2H6/c1-9-3-2-7(10)6(4-8)5-9;1-2/h6-7,10H,2-3,5H2,1H3;1-2H3.
What are the key properties of ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile?
ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile has a molecular weight of 170.26 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxy-1-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 177033557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).