6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine

C7H7Cl2N — CID 70121451

IUPAC6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(C)=CC1(Cl)Cl
InChIInChI=1S/C7H7Cl2N/c1-5-2-3-6(10)7(8,9)4-5/h2-4,10H,1H3/b10-6+
InChIKeyJTRRUPVYJWEKLU-UXBLZVDNSA-N
MW176.05 g/mol
LogP2.70
Rot. Bonds

About 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine

6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine (PubChem CID 70121451) has the molecular formula C7H7Cl2N and a molecular weight of 176.05 g/mol. Its IUPAC name is 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine
PubChem CID70121451
Molecular FormulaC7H7Cl2N
Molecular Weight176.05 g/mol
Exact Mass175.00
IUPAC Name6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(C)=CC1(Cl)Cl
InChIInChI=1S/C7H7Cl2N/c1-5-2-3-6(10)7(8,9)4-5/h2-4,10H,1H3/b10-6+
InChIKeyJTRRUPVYJWEKLU-UXBLZVDNSA-N
XLogP2.70
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.05
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine (CID 70121451) is 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC(C)=CC1(Cl)Cl.
What is the InChIKey of 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine?
The InChIKey is JTRRUPVYJWEKLU-UXBLZVDNSA-N. The full InChI is InChI=1S/C7H7Cl2N/c1-5-2-3-6(10)7(8,9)4-5/h2-4,10H,1H3/b10-6+.
What are the key properties of 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine?
6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine has a molecular weight of 176.05 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichloro-4-methylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 70121451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).