cyclohepta-1,3,6-triene-1-carboxamide

C8H9NO — CID 53421645

IUPACcyclohepta-1,3,6-triene-1-carboxamide
SMILESNC(=O)C1=CC=CCC=C1
InChIInChI=1S/C8H9NO/c9-8(10)7-5-3-1-2-4-6-7/h1,3-6H,2H2,(H2,9,10)
InChIKeyAMNLJVFQVRBZLN-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.91
Rot. Bonds1

About cyclohepta-1,3,6-triene-1-carboxamide

cyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 53421645) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is cyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Namecyclohepta-1,3,6-triene-1-carboxamide
PubChem CID53421645
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Namecyclohepta-1,3,6-triene-1-carboxamide
SMILESNC(=O)C1=CC=CCC=C1
InChIInChI=1S/C8H9NO/c9-8(10)7-5-3-1-2-4-6-7/h1,3-6H,2H2,(H2,9,10)
InChIKeyAMNLJVFQVRBZLN-UHFFFAOYSA-N
XLogP0.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of cyclohepta-1,3,6-triene-1-carboxamide (CID 53421645) is cyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for cyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for cyclohepta-1,3,6-triene-1-carboxamide is NC(=O)C1=CC=CCC=C1.
What is the InChIKey of cyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is AMNLJVFQVRBZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c9-8(10)7-5-3-1-2-4-6-7/h1,3-6H,2H2,(H2,9,10).
What are the key properties of cyclohepta-1,3,6-triene-1-carboxamide?
cyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 135.17 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 53421645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).