ethane;3-methylpiperidine-3-carbonitrile

C9H18N2 — CID 178104395

IUPACethane;3-methylpiperidine-3-carbonitrile
SMILESCC.CC1(C#N)CCCNC1
InChIInChI=1S/C7H12N2.C2H6/c1-7(5-8)3-2-4-9-6-7;1-2/h9H,2-4,6H2,1H3;1-2H3
InChIKeyJZDMJWGOBDODBE-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.93
Rot. Bonds

About ethane;3-methylpiperidine-3-carbonitrile

ethane;3-methylpiperidine-3-carbonitrile (PubChem CID 178104395) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is ethane;3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Nameethane;3-methylpiperidine-3-carbonitrile
PubChem CID178104395
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Nameethane;3-methylpiperidine-3-carbonitrile
SMILESCC.CC1(C#N)CCCNC1
InChIInChI=1S/C7H12N2.C2H6/c1-7(5-8)3-2-4-9-6-7;1-2/h9H,2-4,6H2,1H3;1-2H3
InChIKeyJZDMJWGOBDODBE-UHFFFAOYSA-N
XLogP1.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylpiperidine-3-carbonitrile?
The IUPAC name of ethane;3-methylpiperidine-3-carbonitrile (CID 178104395) is ethane;3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for ethane;3-methylpiperidine-3-carbonitrile?
The canonical SMILES for ethane;3-methylpiperidine-3-carbonitrile is CC.CC1(C#N)CCCNC1.
What is the InChIKey of ethane;3-methylpiperidine-3-carbonitrile?
The InChIKey is JZDMJWGOBDODBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2H6/c1-7(5-8)3-2-4-9-6-7;1-2/h9H,2-4,6H2,1H3;1-2H3.
What are the key properties of ethane;3-methylpiperidine-3-carbonitrile?
ethane;3-methylpiperidine-3-carbonitrile has a molecular weight of 154.26 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 178104395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).