1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile

C9H13N3 — CID 86741725

IUPAC1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile
SMILESCNC1=CCC(C#N)(NC)C=C1
InChIInChI=1S/C9H13N3/c1-11-8-3-5-9(7-10,12-2)6-4-8/h3-5,11-12H,6H2,1-2H3
InChIKeyWXUCFJKQMDUXHN-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.53
Rot. Bonds2

About 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile

1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 86741725) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID86741725
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile
SMILESCNC1=CCC(C#N)(NC)C=C1
InChIInChI=1S/C9H13N3/c1-11-8-3-5-9(7-10,12-2)6-4-8/h3-5,11-12H,6H2,1-2H3
InChIKeyWXUCFJKQMDUXHN-UHFFFAOYSA-N
XLogP0.53
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile (CID 86741725) is 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile is CNC1=CCC(C#N)(NC)C=C1.
What is the InChIKey of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is WXUCFJKQMDUXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-11-8-3-5-9(7-10,12-2)6-4-8/h3-5,11-12H,6H2,1-2H3.
What are the key properties of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile?
1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 86741725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).