1,3-dichlorocyclohexa-2,4-dien-1-amine

C6H7Cl2N — CID 21219786

IUPAC1,3-dichlorocyclohexa-2,4-dien-1-amine
SMILESNC1(Cl)C=C(Cl)C=CC1
InChIInChI=1S/C6H7Cl2N/c7-5-2-1-3-6(8,9)4-5/h1-2,4H,3,9H2
InChIKeyJHNJCQABANXDMG-UHFFFAOYSA-N
MW164.04 g/mol
LogP1.96
Rot. Bonds

About 1,3-dichlorocyclohexa-2,4-dien-1-amine

1,3-dichlorocyclohexa-2,4-dien-1-amine (PubChem CID 21219786) has the molecular formula C6H7Cl2N and a molecular weight of 164.04 g/mol. Its IUPAC name is 1,3-dichlorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,3-dichlorocyclohexa-2,4-dien-1-amine
PubChem CID21219786
Molecular FormulaC6H7Cl2N
Molecular Weight164.04 g/mol
Exact Mass163.00
IUPAC Name1,3-dichlorocyclohexa-2,4-dien-1-amine
SMILESNC1(Cl)C=C(Cl)C=CC1
InChIInChI=1S/C6H7Cl2N/c7-5-2-1-3-6(8,9)4-5/h1-2,4H,3,9H2
InChIKeyJHNJCQABANXDMG-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 ≤ 500164.04
LogP ≤ 51.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,3-dichlorocyclohexa-2,4-dien-1-amine (CID 21219786) is 1,3-dichlorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,3-dichlorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,3-dichlorocyclohexa-2,4-dien-1-amine is NC1(Cl)C=C(Cl)C=CC1.
What is the InChIKey of 1,3-dichlorocyclohexa-2,4-dien-1-amine?
The InChIKey is JHNJCQABANXDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N/c7-5-2-1-3-6(8,9)4-5/h1-2,4H,3,9H2.
What are the key properties of 1,3-dichlorocyclohexa-2,4-dien-1-amine?
1,3-dichlorocyclohexa-2,4-dien-1-amine has a molecular weight of 164.04 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 1,3-dichlorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 21219786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).