1-azacyclohepta-1,3-dien-6-yne

C6H5N — CID 54489063

IUPAC1-azacyclohepta-1,3-dien-6-yne
SMILESC1#CN=CC=CC1
InChIInChI=1S/C6H5N/c1-2-4-6-7-5-3-1/h1,3,5H,2H2
InChIKeyXULIQWHTWQOENO-UHFFFAOYSA-N
MW91.11 g/mol
LogP0.98
Rot. Bonds

About 1-azacyclohepta-1,3-dien-6-yne

1-azacyclohepta-1,3-dien-6-yne (PubChem CID 54489063) has the molecular formula C6H5N and a molecular weight of 91.11 g/mol. Its IUPAC name is 1-azacyclohepta-1,3-dien-6-yne.

Molecular Properties

Compound Name1-azacyclohepta-1,3-dien-6-yne
PubChem CID54489063
Molecular FormulaC6H5N
Molecular Weight91.11 g/mol
Exact Mass91.04
IUPAC Name1-azacyclohepta-1,3-dien-6-yne
SMILESC1#CN=CC=CC1
InChIInChI=1S/C6H5N/c1-2-4-6-7-5-3-1/h1,3,5H,2H2
InChIKeyXULIQWHTWQOENO-UHFFFAOYSA-N
XLogP0.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.11
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azacyclohepta-1,3-dien-6-yne?
The IUPAC name of 1-azacyclohepta-1,3-dien-6-yne (CID 54489063) is 1-azacyclohepta-1,3-dien-6-yne.
What is the SMILES notation for 1-azacyclohepta-1,3-dien-6-yne?
The canonical SMILES for 1-azacyclohepta-1,3-dien-6-yne is C1#CN=CC=CC1.
What is the InChIKey of 1-azacyclohepta-1,3-dien-6-yne?
The InChIKey is XULIQWHTWQOENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N/c1-2-4-6-7-5-3-1/h1,3,5H,2H2.
What are the key properties of 1-azacyclohepta-1,3-dien-6-yne?
1-azacyclohepta-1,3-dien-6-yne has a molecular weight of 91.11 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azacyclohepta-1,3-dien-6-yne is sourced from PubChem (CID 54489063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).