2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine

C7H9Cl2N — CID 163675526

IUPAC2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine
SMILESCC1=CC(Cl)=C(N)C(Cl)C1
InChIInChI=1S/C7H9Cl2N/c1-4-2-5(8)7(10)6(9)3-4/h2,6H,3,10H2,1H3
InChIKeyJGIZNLWGNNTOGG-UHFFFAOYSA-N
MW178.06 g/mol
LogP2.35
Rot. Bonds

About 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine

2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine (PubChem CID 163675526) has the molecular formula C7H9Cl2N and a molecular weight of 178.06 g/mol. Its IUPAC name is 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine
PubChem CID163675526
Molecular FormulaC7H9Cl2N
Molecular Weight178.06 g/mol
Exact Mass177.01
IUPAC Name2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine
SMILESCC1=CC(Cl)=C(N)C(Cl)C1
InChIInChI=1S/C7H9Cl2N/c1-4-2-5(8)7(10)6(9)3-4/h2,6H,3,10H2,1H3
InChIKeyJGIZNLWGNNTOGG-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine (CID 163675526) is 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine is CC1=CC(Cl)=C(N)C(Cl)C1.
What is the InChIKey of 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is JGIZNLWGNNTOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N/c1-4-2-5(8)7(10)6(9)3-4/h2,6H,3,10H2,1H3.
What are the key properties of 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine?
2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 178.06 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163675526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).