4-aminocyclohepta-1,3,6-triene-1-carbonitrile

C8H8N2 — CID 143822406

IUPAC4-aminocyclohepta-1,3,6-triene-1-carbonitrile
SMILESN#CC1=CC=C(N)CC=C1
InChIInChI=1S/C8H8N2/c9-6-7-2-1-3-8(10)5-4-7/h1-2,4-5H,3,10H2
InChIKeyDDQHEPMCKNSIJN-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.24
Rot. Bonds

About 4-aminocyclohepta-1,3,6-triene-1-carbonitrile

4-aminocyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 143822406) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 4-aminocyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Name4-aminocyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID143822406
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name4-aminocyclohepta-1,3,6-triene-1-carbonitrile
SMILESN#CC1=CC=C(N)CC=C1
InChIInChI=1S/C8H8N2/c9-6-7-2-1-3-8(10)5-4-7/h1-2,4-5H,3,10H2
InChIKeyDDQHEPMCKNSIJN-UHFFFAOYSA-N
XLogP1.24
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of 4-aminocyclohepta-1,3,6-triene-1-carbonitrile (CID 143822406) is 4-aminocyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for 4-aminocyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for 4-aminocyclohepta-1,3,6-triene-1-carbonitrile is N#CC1=CC=C(N)CC=C1.
What is the InChIKey of 4-aminocyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is DDQHEPMCKNSIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c9-6-7-2-1-3-8(10)5-4-7/h1-2,4-5H,3,10H2.
What are the key properties of 4-aminocyclohepta-1,3,6-triene-1-carbonitrile?
4-aminocyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 132.17 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 143822406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).