4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene

C9H11N — CID 130369238

IUPAC4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CC=C=NC=C1
InChIInChI=1S/C9H11N/c1-8(2)9-4-3-6-10-7-5-9/h3-5,7-8H,1-2H3
InChIKeyBRDQXPQTSSFMQQ-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.32
Rot. Bonds1

About 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene

4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 130369238) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID130369238
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CC=C=NC=C1
InChIInChI=1S/C9H11N/c1-8(2)9-4-3-6-10-7-5-9/h3-5,7-8H,1-2H3
InChIKeyBRDQXPQTSSFMQQ-UHFFFAOYSA-N
XLogP2.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene (CID 130369238) is 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene is CC(C)C1=CC=C=NC=C1.
What is the InChIKey of 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is BRDQXPQTSSFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-8(2)9-4-3-6-10-7-5-9/h3-5,7-8H,1-2H3.
What are the key properties of 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 133.19 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 130369238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).