3,5-dichlorocyclohexa-1,5-dien-1-amine

C6H7Cl2N — CID 23221783

IUPAC3,5-dichlorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(Cl)CC(Cl)=C1
InChIInChI=1S/C6H7Cl2N/c7-4-1-5(8)3-6(9)2-4/h2-4H,1,9H2
InChIKeyLJLVBKKISSPBSX-UHFFFAOYSA-N
MW164.03 g/mol
LogP1.96
Rot. Bonds

About 3,5-dichlorocyclohexa-1,5-dien-1-amine

3,5-dichlorocyclohexa-1,5-dien-1-amine (PubChem CID 23221783) has the molecular formula C6H7Cl2N and a molecular weight of 164.03 g/mol. Its IUPAC name is 3,5-dichlorocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,5-dichlorocyclohexa-1,5-dien-1-amine
PubChem CID23221783
Molecular FormulaC6H7Cl2N
Molecular Weight164.03 g/mol
Exact Mass163.00
IUPAC Name3,5-dichlorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(Cl)CC(Cl)=C1
InChIInChI=1S/C6H7Cl2N/c7-4-1-5(8)3-6(9)2-4/h2-4H,1,9H2
InChIKeyLJLVBKKISSPBSX-UHFFFAOYSA-N
XLogP1.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.03
LogP ≤ 51.96
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 3,5-dichlorocyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,5-dichlorocyclohexa-1,5-dien-1-amine (CID 23221783) is 3,5-dichlorocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,5-dichlorocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,5-dichlorocyclohexa-1,5-dien-1-amine is NC1=CC(Cl)CC(Cl)=C1.
What is the InChIKey of 3,5-dichlorocyclohexa-1,5-dien-1-amine?
The InChIKey is LJLVBKKISSPBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N/c7-4-1-5(8)3-6(9)2-4/h2-4H,1,9H2.
What are the key properties of 3,5-dichlorocyclohexa-1,5-dien-1-amine?
3,5-dichlorocyclohexa-1,5-dien-1-amine has a molecular weight of 164.03 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichlorocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 23221783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).