2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile

C9H10N2 — CID 89125347

IUPAC2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile
SMILESCNC1=C(C#N)C=CCC=C1
InChIInChI=1S/C9H10N2/c1-11-9-6-4-2-3-5-8(9)7-10/h3-6,11H,2H2,1H3
InChIKeyZTMSWZNQCAWZBG-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.50
Rot. Bonds1

About 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile

2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 89125347) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Name2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID89125347
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile
SMILESCNC1=C(C#N)C=CCC=C1
InChIInChI=1S/C9H10N2/c1-11-9-6-4-2-3-5-8(9)7-10/h3-6,11H,2H2,1H3
InChIKeyZTMSWZNQCAWZBG-UHFFFAOYSA-N
XLogP1.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile (CID 89125347) is 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile is CNC1=C(C#N)C=CCC=C1.
What is the InChIKey of 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is ZTMSWZNQCAWZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-11-9-6-4-2-3-5-8(9)7-10/h3-6,11H,2H2,1H3.
What are the key properties of 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile?
2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 146.19 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 89125347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).