6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine

C8H12ClNO2 — CID 68648346

IUPAC6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CC(Cl)C(N)(OC)C=C1
InChIInChI=1S/C8H12ClNO2/c1-11-6-3-4-8(10,12-2)7(9)5-6/h3-5,7H,10H2,1-2H3
InChIKeyVSCWCMLPIJKFQO-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.00
Rot. Bonds2

About 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine

6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine (PubChem CID 68648346) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine
PubChem CID68648346
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CC(Cl)C(N)(OC)C=C1
InChIInChI=1S/C8H12ClNO2/c1-11-6-3-4-8(10,12-2)7(9)5-6/h3-5,7H,10H2,1-2H3
InChIKeyVSCWCMLPIJKFQO-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine (CID 68648346) is 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine is COC1=CC(Cl)C(N)(OC)C=C1.
What is the InChIKey of 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine?
The InChIKey is VSCWCMLPIJKFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-11-6-3-4-8(10,12-2)7(9)5-6/h3-5,7H,10H2,1-2H3.
What are the key properties of 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine?
6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine has a molecular weight of 189.64 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,4-dimethoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 68648346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).