3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole

C9H15NO — CID 20632741

IUPAC3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESCC1=NOC2CCCCCC12
InChIInChI=1S/C9H15NO/c1-7-8-5-3-2-4-6-9(8)11-10-7/h8-9H,2-6H2,1H3
InChIKeyKNOWPCWKHRQOGS-UHFFFAOYSA-N
MW153.23 g/mol
LogP2.34
Rot. Bonds

About 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole

3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (PubChem CID 20632741) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.

Molecular Properties

Compound Name3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
PubChem CID20632741
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESCC1=NOC2CCCCCC12
InChIInChI=1S/C9H15NO/c1-7-8-5-3-2-4-6-9(8)11-10-7/h8-9H,2-6H2,1H3
InChIKeyKNOWPCWKHRQOGS-UHFFFAOYSA-N
XLogP2.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The IUPAC name of 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (CID 20632741) is 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.
What is the SMILES notation for 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The canonical SMILES for 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is CC1=NOC2CCCCCC12.
What is the InChIKey of 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The InChIKey is KNOWPCWKHRQOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7-8-5-3-2-4-6-9(8)11-10-7/h8-9H,2-6H2,1H3.
What are the key properties of 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole has a molecular weight of 153.23 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is sourced from PubChem (CID 20632741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).