4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene

C10H13N — CID 129179099

IUPAC4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC(C)(C)C1=CC=C=NC=C1
InChIInChI=1S/C10H13N/c1-10(2,3)9-5-4-7-11-8-6-9/h4-6,8H,1-3H3
InChIKeyXJCPYDRQQMRNMG-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.71
Rot. Bonds

About 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene

4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 129179099) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID129179099
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC(C)(C)C1=CC=C=NC=C1
InChIInChI=1S/C10H13N/c1-10(2,3)9-5-4-7-11-8-6-9/h4-6,8H,1-3H3
InChIKeyXJCPYDRQQMRNMG-UHFFFAOYSA-N
XLogP2.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene (CID 129179099) is 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene is CC(C)(C)C1=CC=C=NC=C1.
What is the InChIKey of 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is XJCPYDRQQMRNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-10(2,3)9-5-4-7-11-8-6-9/h4-6,8H,1-3H3.
What are the key properties of 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene?
4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 147.22 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 129179099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).