1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine

C10H15NO2 — CID 123751147

IUPAC1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine
SMILES[H]/N=C(\C)C1=CC(OC)=C(OC)CC1
InChIInChI=1S/C10H15NO2/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h6,11H,4-5H2,1-3H3/b11-7+
InChIKeyHLZHQEAFMSPWGY-YRNVUSSQSA-N
MW181.23 g/mol
LogP2.25
Rot. Bonds3

About 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine

1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine (PubChem CID 123751147) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine.

Molecular Properties

Compound Name1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine
PubChem CID123751147
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine
SMILES[H]/N=C(\C)C1=CC(OC)=C(OC)CC1
InChIInChI=1S/C10H15NO2/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h6,11H,4-5H2,1-3H3/b11-7+
InChIKeyHLZHQEAFMSPWGY-YRNVUSSQSA-N
XLogP2.25
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine?
The IUPAC name of 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine (CID 123751147) is 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine.
What is the SMILES notation for 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine?
The canonical SMILES for 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine is [H]/N=C(\C)C1=CC(OC)=C(OC)CC1.
What is the InChIKey of 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine?
The InChIKey is HLZHQEAFMSPWGY-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h6,11H,4-5H2,1-3H3/b11-7+.
What are the key properties of 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine?
1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine has a molecular weight of 181.23 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanimine is sourced from PubChem (CID 123751147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).