1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride

C6H8Cl3N — CID 142638497

IUPAC1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCl.NC1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C6H7Cl2N.ClH/c7-5-2-1-3-6(8,9)4-5;/h1-3H,4,9H2;1H
InChIKeyYLJQBUKRBLXXLP-UHFFFAOYSA-N
MW200.50 g/mol
LogP2.38
Rot. Bonds

About 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride

1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride (PubChem CID 142638497) has the molecular formula C6H8Cl3N and a molecular weight of 200.50 g/mol. Its IUPAC name is 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride
PubChem CID142638497
Molecular FormulaC6H8Cl3N
Molecular Weight200.50 g/mol
Exact Mass198.97
IUPAC Name1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCl.NC1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C6H7Cl2N.ClH/c7-5-2-1-3-6(8,9)4-5;/h1-3H,4,9H2;1H
InChIKeyYLJQBUKRBLXXLP-UHFFFAOYSA-N
XLogP2.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.50
LogP ≤ 52.38
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 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride?
The IUPAC name of 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride (CID 142638497) is 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride.
What is the SMILES notation for 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride?
The canonical SMILES for 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride is Cl.NC1(Cl)C=CC=C(Cl)C1.
What is the InChIKey of 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride?
The InChIKey is YLJQBUKRBLXXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N.ClH/c7-5-2-1-3-6(8,9)4-5;/h1-3H,4,9H2;1H.
What are the key properties of 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride?
1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride has a molecular weight of 200.50 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichlorocyclohexa-2,4-dien-1-amine;hydrochloride is sourced from PubChem (CID 142638497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).