3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine

C12H19NO — CID 139542049

IUPAC3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine
SMILESCC1COC2=CCCC=C2CCCN1
InChIInChI=1S/C12H19NO/c1-10-9-14-12-7-3-2-5-11(12)6-4-8-13-10/h5,7,10,13H,2-4,6,8-9H2,1H3
InChIKeyVBRHIMKNNYSDQA-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.38
Rot. Bonds

About 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine

3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine (PubChem CID 139542049) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine.

Molecular Properties

Compound Name3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine
PubChem CID139542049
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine
SMILESCC1COC2=CCCC=C2CCCN1
InChIInChI=1S/C12H19NO/c1-10-9-14-12-7-3-2-5-11(12)6-4-8-13-10/h5,7,10,13H,2-4,6,8-9H2,1H3
InChIKeyVBRHIMKNNYSDQA-UHFFFAOYSA-N
XLogP2.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine?
The IUPAC name of 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine (CID 139542049) is 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine.
What is the SMILES notation for 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine?
The canonical SMILES for 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine is CC1COC2=CCCC=C2CCCN1.
What is the InChIKey of 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine?
The InChIKey is VBRHIMKNNYSDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-10-9-14-12-7-3-2-5-11(12)6-4-8-13-10/h5,7,10,13H,2-4,6,8-9H2,1H3.
What are the key properties of 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine?
3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine has a molecular weight of 193.29 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine is sourced from PubChem (CID 139542049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).