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

C8H12ClNO2 — CID 70439553

IUPAC3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=CCC(Cl)(OC)C=C1N
InChIInChI=1S/C8H12ClNO2/c1-11-7-3-4-8(9,12-2)5-6(7)10/h3,5H,4,10H2,1-2H3
InChIKeyHIQACRWZJPCPAM-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.34
Rot. Bonds2

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

3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine (PubChem CID 70439553) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine
PubChem CID70439553
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=CCC(Cl)(OC)C=C1N
InChIInChI=1S/C8H12ClNO2/c1-11-7-3-4-8(9,12-2)5-6(7)10/h3,5H,4,10H2,1-2H3
InChIKeyHIQACRWZJPCPAM-UHFFFAOYSA-N
XLogP1.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-Methoxycyclohexa-1,5-dien-1-amine
CID 20027163
3,6-Dichloro-3,5-dimethoxycyclohexa-1,5-dien-1-amine
CID 67364171
3,6-Dimethoxy-3-methylcyclohexa-1,5-dien-1-amine
CID 70477963
4-Chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine
CID 70586413
3-Chloro-6-methoxycyclohexa-1,5-dien-1-amine
CID 89154105
3,6-Dichloro-3-methoxycyclohexa-1,5-dien-1-amine
CID 141094760
Ethane;6-methoxycyclohexa-1,5-dien-1-amine
CID 142373465
6-Chloro-7-methoxycyclohepta-1,3,6-trien-1-amine
CID 171398874
6-Ethoxycyclohexa-1,5-dien-1-amine
CID 173699901

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine (CID 70439553) is 3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine is COC1=CCC(Cl)(OC)C=C1N.
What is the InChIKey of 3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine?
The InChIKey is HIQACRWZJPCPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-11-7-3-4-8(9,12-2)5-6(7)10/h3,5H,4,10H2,1-2H3.
What are the key properties of 3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine?
3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine has a molecular weight of 189.64 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,6-dimethoxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 70439553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).