1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole

C10H12N2O — CID 174768478

IUPAC1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole
SMILESCOC1(n2ccnc2)C=CCC=C1
InChIInChI=1S/C10H12N2O/c1-13-10(5-3-2-4-6-10)12-8-7-11-9-12/h3-9H,2H2,1H3
InChIKeyYVNQTRRKDVQOOH-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.70
Rot. Bonds2

About 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole

1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole (PubChem CID 174768478) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole.

Molecular Properties

Compound Name1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole
PubChem CID174768478
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole
SMILESCOC1(n2ccnc2)C=CCC=C1
InChIInChI=1S/C10H12N2O/c1-13-10(5-3-2-4-6-10)12-8-7-11-9-12/h3-9H,2H2,1H3
InChIKeyYVNQTRRKDVQOOH-UHFFFAOYSA-N
XLogP1.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole?
The IUPAC name of 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole (CID 174768478) is 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole.
What is the SMILES notation for 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole?
The canonical SMILES for 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole is COC1(n2ccnc2)C=CCC=C1.
What is the InChIKey of 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole?
The InChIKey is YVNQTRRKDVQOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-13-10(5-3-2-4-6-10)12-8-7-11-9-12/h3-9H,2H2,1H3.
What are the key properties of 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole?
1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole has a molecular weight of 176.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclohexa-2,5-dien-1-yl)imidazole is sourced from PubChem (CID 174768478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).