3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine

C8H11Cl2NO2 — CID 67364171

IUPAC3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=C(Cl)C(N)=CC(Cl)(OC)C1
InChIInChI=1S/C8H11Cl2NO2/c1-12-6-4-8(10,13-2)3-5(11)7(6)9/h3H,4,11H2,1-2H3
InChIKeyYQASDZQIZHHEPY-UHFFFAOYSA-N
MW224.09 g/mol
LogP1.91
Rot. Bonds2

About 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine

3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine (PubChem CID 67364171) has the molecular formula C8H11Cl2NO2 and a molecular weight of 224.09 g/mol. Its IUPAC name is 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine
PubChem CID67364171
Molecular FormulaC8H11Cl2NO2
Molecular Weight224.09 g/mol
Exact Mass223.02
IUPAC Name3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=C(Cl)C(N)=CC(Cl)(OC)C1
InChIInChI=1S/C8H11Cl2NO2/c1-12-6-4-8(10,13-2)3-5(11)7(6)9/h3H,4,11H2,1-2H3
InChIKeyYQASDZQIZHHEPY-UHFFFAOYSA-N
XLogP1.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.09
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine (CID 67364171) is 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine is COC1=C(Cl)C(N)=CC(Cl)(OC)C1.
What is the InChIKey of 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine?
The InChIKey is YQASDZQIZHHEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2NO2/c1-12-6-4-8(10,13-2)3-5(11)7(6)9/h3H,4,11H2,1-2H3.
What are the key properties of 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine?
3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine has a molecular weight of 224.09 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 67364171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).