ethane;3-methylpiperidine-1-carbonitrile

C9H18N2 — CID 144937261

IUPACethane;3-methylpiperidine-1-carbonitrile
SMILESCC.CC1CCCN(C#N)C1
InChIInChI=1S/C7H12N2.C2H6/c1-7-3-2-4-9(5-7)6-8;1-2/h7H,2-5H2,1H3;1-2H3
InChIKeyHNBOFADPDKZVIS-UHFFFAOYSA-N
MW154.26 g/mol
LogP2.23
Rot. Bonds

About ethane;3-methylpiperidine-1-carbonitrile

ethane;3-methylpiperidine-1-carbonitrile (PubChem CID 144937261) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is ethane;3-methylpiperidine-1-carbonitrile.

Molecular Properties

Compound Nameethane;3-methylpiperidine-1-carbonitrile
PubChem CID144937261
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Nameethane;3-methylpiperidine-1-carbonitrile
SMILESCC.CC1CCCN(C#N)C1
InChIInChI=1S/C7H12N2.C2H6/c1-7-3-2-4-9(5-7)6-8;1-2/h7H,2-5H2,1H3;1-2H3
InChIKeyHNBOFADPDKZVIS-UHFFFAOYSA-N
XLogP2.23
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-methylazepane-1-carbonitrile
CID 164921443
(3S)-3-propan-2-ylpiperidine-1-carbonitrile
CID 118445246
(1-cyanopiperidin-3-yl)-trimethylazanium
CID 123480322
(3R)-1,3-dimethylpiperidine
CID 23277968
(3S)-1,3-dimethylpiperidine
CID 637971
2,7-dimethyl-1,4-oxazepane-4-carbonitrile
CID 164644794
2-methyl-3-(3-methylpiperidin-1-yl)butanenitrile
CID 130735374
ethane;1-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carbonitrile
CID 144937315
3-methyl-1-nitrosopiperidine
CID 26131
ethane;1-ethyl-3-methylpiperidine
CID 91361629
pyrrolidine-1-carbonitrile;hydrochloride
CID 18454671
4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile
CID 178147690

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylpiperidine-1-carbonitrile?
The IUPAC name of ethane;3-methylpiperidine-1-carbonitrile (CID 144937261) is ethane;3-methylpiperidine-1-carbonitrile.
What is the SMILES notation for ethane;3-methylpiperidine-1-carbonitrile?
The canonical SMILES for ethane;3-methylpiperidine-1-carbonitrile is CC.CC1CCCN(C#N)C1.
What is the InChIKey of ethane;3-methylpiperidine-1-carbonitrile?
The InChIKey is HNBOFADPDKZVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2H6/c1-7-3-2-4-9(5-7)6-8;1-2/h7H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;3-methylpiperidine-1-carbonitrile?
ethane;3-methylpiperidine-1-carbonitrile has a molecular weight of 154.26 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylpiperidine-1-carbonitrile is sourced from PubChem (CID 144937261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).