5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine

C7H9Cl2N — CID 19910189

IUPAC5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1(Cl)C=CC=C(N)C1Cl
InChIInChI=1S/C7H9Cl2N/c1-7(9)4-2-3-5(10)6(7)8/h2-4,6H,10H2,1H3
InChIKeyHRASFBLSQPSZJJ-UHFFFAOYSA-N
MW178.06 g/mol
LogP2.00
Rot. Bonds

About 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine

5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine (PubChem CID 19910189) has the molecular formula C7H9Cl2N and a molecular weight of 178.06 g/mol. Its IUPAC name is 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine
PubChem CID19910189
Molecular FormulaC7H9Cl2N
Molecular Weight178.06 g/mol
Exact Mass177.01
IUPAC Name5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1(Cl)C=CC=C(N)C1Cl
InChIInChI=1S/C7H9Cl2N/c1-7(9)4-2-3-5(10)6(7)8/h2-4,6H,10H2,1H3
InChIKeyHRASFBLSQPSZJJ-UHFFFAOYSA-N
XLogP2.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.06
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,6-dichloro-5-methylcyclohexa-1,3-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 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine (CID 19910189) is 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine is CC1(Cl)C=CC=C(N)C1Cl.
What is the InChIKey of 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is HRASFBLSQPSZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N/c1-7(9)4-2-3-5(10)6(7)8/h2-4,6H,10H2,1H3.
What are the key properties of 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine?
5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 178.06 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-5-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 19910189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).