5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole

C11H13NO — CID 123367632

IUPAC5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole
SMILESCCC1=CC(C)C=c2ocnc2=C1
InChIInChI=1S/C11H13NO/c1-3-9-4-8(2)5-11-10(6-9)12-7-13-11/h4-8H,3H2,1-2H3
InChIKeyBNYBYUWKMSYLPD-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.22
Rot. Bonds1

About 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole

5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole (PubChem CID 123367632) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole
PubChem CID123367632
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole
SMILESCCC1=CC(C)C=c2ocnc2=C1
InChIInChI=1S/C11H13NO/c1-3-9-4-8(2)5-11-10(6-9)12-7-13-11/h4-8H,3H2,1-2H3
InChIKeyBNYBYUWKMSYLPD-UHFFFAOYSA-N
XLogP1.22
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole?
The IUPAC name of 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole (CID 123367632) is 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole?
The canonical SMILES for 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole is CCC1=CC(C)C=c2ocnc2=C1.
What is the InChIKey of 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole?
The InChIKey is BNYBYUWKMSYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-9-4-8(2)5-11-10(6-9)12-7-13-11/h4-8H,3H2,1-2H3.
What are the key properties of 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole?
5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole has a molecular weight of 175.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-methyl-7H-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 123367632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).