3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene

C7H6ClN — CID 101120034

IUPAC3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene
SMILESClCC1=C=NC=CC=C1
InChIInChI=1S/C7H6ClN/c8-5-7-3-1-2-4-9-6-7/h1-4H,5H2
InChIKeyOBNCIMWIZLYHIG-UHFFFAOYSA-N
MW139.58 g/mol
LogP1.90
Rot. Bonds1

About 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene

3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene (PubChem CID 101120034) has the molecular formula C7H6ClN and a molecular weight of 139.58 g/mol. Its IUPAC name is 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene
PubChem CID101120034
Molecular FormulaC7H6ClN
Molecular Weight139.58 g/mol
Exact Mass139.02
IUPAC Name3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene
SMILESClCC1=C=NC=CC=C1
InChIInChI=1S/C7H6ClN/c8-5-7-3-1-2-4-9-6-7/h1-4H,5H2
InChIKeyOBNCIMWIZLYHIG-UHFFFAOYSA-N
XLogP1.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.58
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene with MolForge

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

Launch Full Analysis

Related Compounds

5-(chloromethyl)-2H-pyridin-2-ide;yttrium
CID 59218630
2-chloro-3H-azepine
CID 123392329
N-[(1E,3Z)-2-(chloromethyl)penta-1,3-dienyl]methanimine
CID 132195823

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene (CID 101120034) is 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene is ClCC1=C=NC=CC=C1.
What is the InChIKey of 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene?
The InChIKey is OBNCIMWIZLYHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN/c8-5-7-3-1-2-4-9-6-7/h1-4H,5H2.
What are the key properties of 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene?
3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene has a molecular weight of 139.58 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 101120034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).