2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile

C12H17N3 — CID 142349322

IUPAC2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1CN(C2=C(C#N)C=CCC2)CCN1
InChIInChI=1S/C12H17N3/c1-10-9-15(7-6-14-10)12-5-3-2-4-11(12)8-13/h2,4,10,14H,3,5-7,9H2,1H3
InChIKeyGZVYTLIWPBUMEB-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.41
Rot. Bonds1

About 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile

2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 142349322) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID142349322
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1CN(C2=C(C#N)C=CCC2)CCN1
InChIInChI=1S/C12H17N3/c1-10-9-15(7-6-14-10)12-5-3-2-4-11(12)8-13/h2,4,10,14H,3,5-7,9H2,1H3
InChIKeyGZVYTLIWPBUMEB-UHFFFAOYSA-N
XLogP1.41
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile (CID 142349322) is 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile is CC1CN(C2=C(C#N)C=CCC2)CCN1.
What is the InChIKey of 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is GZVYTLIWPBUMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-10-9-15(7-6-14-10)12-5-3-2-4-11(12)8-13/h2,4,10,14H,3,5-7,9H2,1H3.
What are the key properties of 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 203.29 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 142349322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).