2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole

C13H15NO2 — CID 143542788

IUPAC2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole
SMILESCOC1=CC=C(c2nc(C)c(C)o2)C=CC1
InChIInChI=1S/C13H15NO2/c1-9-10(2)16-13(14-9)11-5-4-6-12(15-3)8-7-11/h4-5,7-8H,6H2,1-3H3
InChIKeyGJYQITPNHHZFDL-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.17
Rot. Bonds2

About 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole

2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole (PubChem CID 143542788) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole
PubChem CID143542788
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole
SMILESCOC1=CC=C(c2nc(C)c(C)o2)C=CC1
InChIInChI=1S/C13H15NO2/c1-9-10(2)16-13(14-9)11-5-4-6-12(15-3)8-7-11/h4-5,7-8H,6H2,1-3H3
InChIKeyGJYQITPNHHZFDL-UHFFFAOYSA-N
XLogP3.17
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(Z)-3-fluoroprop-1-enyl]-2,4-dimethyl-1,3-oxazole
CID 141904051
4-Ethyl-2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-5-methyl-1,3-oxazole
CID 142936356
5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole
CID 143640541
5-(Bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole
CID 143640612
5-ethenyl-2-propan-2-yl-4-[(1Z,3E)-5,5,5-trifluoropenta-1,3-dienyl]-1,3-oxazole
CID 167089457
(E)-2-methyl-4-[5-methyl-4-(trifluoromethyl)-1,3-oxazol-2-yl]but-3-en-2-ol
CID 169163187
4,5-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxazole
CID 15176124
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
CID 142810880
4-ethyl-2-[(1Z,3E)-1-(1-fluorocyclopropyl)penta-1,3-dien-3-yl]-5-methyl-1,3-oxazole
CID 142936506
4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-oxazole
CID 149289412
4,5-Dimethyl-2-[3-(trifluoromethyl)benzene-5-id-1-yl]-1,3-oxazole;fermium
CID 162549856
2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-4,5-dimethyl-1,3-oxazole
CID 5323660

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole (CID 143542788) is 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole is COC1=CC=C(c2nc(C)c(C)o2)C=CC1.
What is the InChIKey of 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole?
The InChIKey is GJYQITPNHHZFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-10(2)16-13(14-9)11-5-4-6-12(15-3)8-7-11/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole?
2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole has a molecular weight of 217.27 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 143542788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).