1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine

C11H17NO — CID 170092929

IUPAC1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine
SMILESCC1C=CC(OC2CN(C)C2)=CC1
InChIInChI=1S/C11H17NO/c1-9-3-5-10(6-4-9)13-11-7-12(2)8-11/h3,5-6,9,11H,4,7-8H2,1-2H3
InChIKeyFBZWIUPLBYCUQW-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.80
Rot. Bonds2

About 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine

1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine (PubChem CID 170092929) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine.

Molecular Properties

Compound Name1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine
PubChem CID170092929
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine
SMILESCC1C=CC(OC2CN(C)C2)=CC1
InChIInChI=1S/C11H17NO/c1-9-3-5-10(6-4-9)13-11-7-12(2)8-11/h3,5-6,9,11H,4,7-8H2,1-2H3
InChIKeyFBZWIUPLBYCUQW-UHFFFAOYSA-N
XLogP1.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine?
The IUPAC name of 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine (CID 170092929) is 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine.
What is the SMILES notation for 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine?
The canonical SMILES for 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine is CC1C=CC(OC2CN(C)C2)=CC1.
What is the InChIKey of 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine?
The InChIKey is FBZWIUPLBYCUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9-3-5-10(6-4-9)13-11-7-12(2)8-11/h3,5-6,9,11H,4,7-8H2,1-2H3.
What are the key properties of 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine?
1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine has a molecular weight of 179.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)oxyazetidine is sourced from PubChem (CID 170092929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).