2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole

C10H11NO — CID 123521613

IUPAC2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole
SMILESCC1=Cc2nc(C)oc2C=CC1
InChIInChI=1S/C10H11NO/c1-7-4-3-5-10-9(6-7)11-8(2)12-10/h3,5-6H,4H2,1-2H3
InChIKeyHPTIKNKPBANXFY-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.80
Rot. Bonds

About 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole

2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole (PubChem CID 123521613) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole
PubChem CID123521613
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole
SMILESCC1=Cc2nc(C)oc2C=CC1
InChIInChI=1S/C10H11NO/c1-7-4-3-5-10-9(6-7)11-8(2)12-10/h3,5-6H,4H2,1-2H3
InChIKeyHPTIKNKPBANXFY-UHFFFAOYSA-N
XLogP2.80
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole?
The IUPAC name of 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole (CID 123521613) is 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole?
The canonical SMILES for 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole is CC1=Cc2nc(C)oc2C=CC1.
What is the InChIKey of 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole?
The InChIKey is HPTIKNKPBANXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-7-4-3-5-10-9(6-7)11-8(2)12-10/h3,5-6H,4H2,1-2H3.
What are the key properties of 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole?
2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole has a molecular weight of 161.20 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 123521613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).