1,6-dichlorocyclohexa-2,4-dien-1-amine

C6H7Cl2N — CID 70609865

IUPAC1,6-dichlorocyclohexa-2,4-dien-1-amine
SMILESNC1(Cl)C=CC=CC1Cl
InChIInChI=1S/C6H7Cl2N/c7-5-3-1-2-4-6(5,8)9/h1-5H,9H2
InChIKeyKGNUXSSLTONYAW-UHFFFAOYSA-N
MW164.04 g/mol
LogP1.61
Rot. Bonds

About 1,6-dichlorocyclohexa-2,4-dien-1-amine

1,6-dichlorocyclohexa-2,4-dien-1-amine (PubChem CID 70609865) has the molecular formula C6H7Cl2N and a molecular weight of 164.04 g/mol. Its IUPAC name is 1,6-dichlorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,6-dichlorocyclohexa-2,4-dien-1-amine
PubChem CID70609865
Molecular FormulaC6H7Cl2N
Molecular Weight164.04 g/mol
Exact Mass163.00
IUPAC Name1,6-dichlorocyclohexa-2,4-dien-1-amine
SMILESNC1(Cl)C=CC=CC1Cl
InChIInChI=1S/C6H7Cl2N/c7-5-3-1-2-4-6(5,8)9/h1-5H,9H2
InChIKeyKGNUXSSLTONYAW-UHFFFAOYSA-N
XLogP1.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.04
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,6-dichlorocyclohexa-2,4-dien-1-amine 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 1,6-dichlorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,6-dichlorocyclohexa-2,4-dien-1-amine (CID 70609865) is 1,6-dichlorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,6-dichlorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,6-dichlorocyclohexa-2,4-dien-1-amine is NC1(Cl)C=CC=CC1Cl.
What is the InChIKey of 1,6-dichlorocyclohexa-2,4-dien-1-amine?
The InChIKey is KGNUXSSLTONYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N/c7-5-3-1-2-4-6(5,8)9/h1-5H,9H2.
What are the key properties of 1,6-dichlorocyclohexa-2,4-dien-1-amine?
1,6-dichlorocyclohexa-2,4-dien-1-amine has a molecular weight of 164.04 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichlorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 70609865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).