4,5-dichlorocyclohexa-1,3-dien-1-amine

C6H7Cl2N — CID 70327677

IUPAC4,5-dichlorocyclohexa-1,3-dien-1-amine
SMILESNC1=CC=C(Cl)C(Cl)C1
InChIInChI=1S/C6H7Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-2,6H,3,9H2
InChIKeyKNDRIKFTVUZEQS-UHFFFAOYSA-N
MW164.04 g/mol
LogP1.96
Rot. Bonds

About 4,5-dichlorocyclohexa-1,3-dien-1-amine

4,5-dichlorocyclohexa-1,3-dien-1-amine (PubChem CID 70327677) has the molecular formula C6H7Cl2N and a molecular weight of 164.04 g/mol. Its IUPAC name is 4,5-dichlorocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4,5-dichlorocyclohexa-1,3-dien-1-amine
PubChem CID70327677
Molecular FormulaC6H7Cl2N
Molecular Weight164.04 g/mol
Exact Mass163.00
IUPAC Name4,5-dichlorocyclohexa-1,3-dien-1-amine
SMILESNC1=CC=C(Cl)C(Cl)C1
InChIInChI=1S/C6H7Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-2,6H,3,9H2
InChIKeyKNDRIKFTVUZEQS-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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichlorocyclohexa-1,3-dien-1-amine?
The IUPAC name of 4,5-dichlorocyclohexa-1,3-dien-1-amine (CID 70327677) is 4,5-dichlorocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4,5-dichlorocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4,5-dichlorocyclohexa-1,3-dien-1-amine is NC1=CC=C(Cl)C(Cl)C1.
What is the InChIKey of 4,5-dichlorocyclohexa-1,3-dien-1-amine?
The InChIKey is KNDRIKFTVUZEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-2,6H,3,9H2.
What are the key properties of 4,5-dichlorocyclohexa-1,3-dien-1-amine?
4,5-dichlorocyclohexa-1,3-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 4,5-dichlorocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 70327677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).