1-azacyclohepta-2,4,5,7-tetraene

C6H5N — CID 71367422

IUPAC1-azacyclohepta-2,4,5,7-tetraene
SMILESC1=CC=CN=CC=1
InChIInChI=1S/C6H5N/c1-2-4-6-7-5-3-1/h1,3-6H
InChIKeyVQAATGDZKURPBX-UHFFFAOYSA-N
MW91.11 g/mol
LogP1.30
Rot. Bonds

About 1-azacyclohepta-2,4,5,7-tetraene

1-azacyclohepta-2,4,5,7-tetraene (PubChem CID 71367422) has the molecular formula C6H5N and a molecular weight of 91.11 g/mol. Its IUPAC name is 1-azacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Name1-azacyclohepta-2,4,5,7-tetraene
PubChem CID71367422
Molecular FormulaC6H5N
Molecular Weight91.11 g/mol
Exact Mass91.04
IUPAC Name1-azacyclohepta-2,4,5,7-tetraene
SMILESC1=CC=CN=CC=1
InChIInChI=1S/C6H5N/c1-2-4-6-7-5-3-1/h1,3-6H
InChIKeyVQAATGDZKURPBX-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-azacyclohepta-2,4,5,7-tetraene?
The IUPAC name of 1-azacyclohepta-2,4,5,7-tetraene (CID 71367422) is 1-azacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for 1-azacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for 1-azacyclohepta-2,4,5,7-tetraene is C1=CC=CN=CC=1.
What is the InChIKey of 1-azacyclohepta-2,4,5,7-tetraene?
The InChIKey is VQAATGDZKURPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N/c1-2-4-6-7-5-3-1/h1,3-6H.
What are the key properties of 1-azacyclohepta-2,4,5,7-tetraene?
1-azacyclohepta-2,4,5,7-tetraene has a molecular weight of 91.11 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 71367422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).