4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene

C7H6N4 — CID 71379508

IUPAC4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene
SMILESCC1=C=NC=CC=C1N=[N+]=[N-]
InChIInChI=1S/C7H6N4/c1-6-5-9-4-2-3-7(6)10-11-8/h2-4H,1H3
InChIKeyJQWPRLKYZXYSRR-UHFFFAOYSA-N
MW146.15 g/mol
LogP2.32
Rot. Bonds1

About 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene

4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene (PubChem CID 71379508) has the molecular formula C7H6N4 and a molecular weight of 146.15 g/mol. Its IUPAC name is 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene
PubChem CID71379508
Molecular FormulaC7H6N4
Molecular Weight146.15 g/mol
Exact Mass146.06
IUPAC Name4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene
SMILESCC1=C=NC=CC=C1N=[N+]=[N-]
InChIInChI=1S/C7H6N4/c1-6-5-9-4-2-3-7(6)10-11-8/h2-4H,1H3
InChIKeyJQWPRLKYZXYSRR-UHFFFAOYSA-N
XLogP2.32
TPSA61.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene (CID 71379508) is 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene is CC1=C=NC=CC=C1N=[N+]=[N-].
What is the InChIKey of 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene?
The InChIKey is JQWPRLKYZXYSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4/c1-6-5-9-4-2-3-7(6)10-11-8/h2-4H,1H3.
What are the key properties of 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene?
4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene has a molecular weight of 146.15 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3-methyl-1-azacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 71379508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).