2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole

C7H11NO — CID 54506854

IUPAC2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole
SMILESC1=CC2CNOC2CC1
InChIInChI=1S/C7H11NO/c1-2-4-7-6(3-1)5-8-9-7/h1,3,6-8H,2,4-5H2
InChIKeyYGIJQAMYKKNDIU-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.86
Rot. Bonds

About 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole

2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 54506854) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID54506854
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole
SMILESC1=CC2CNOC2CC1
InChIInChI=1S/C7H11NO/c1-2-4-7-6(3-1)5-8-9-7/h1,3,6-8H,2,4-5H2
InChIKeyYGIJQAMYKKNDIU-UHFFFAOYSA-N
XLogP0.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;7-oxabicyclo[4.1.0]hept-2-ene
CID 90871260
3a,4,5,7a-tetrahydrobenzotrioxole
CID 102201787
(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one
CID 55300299
(3S)-3-[(1R)-cyclohex-2-en-1-yl]cyclohexene
CID 95564793
3-methyl-1,2,3,4,4a,7,8,8a-octahydroquinoline
CID 118287962
2,4,6-tris[(2S)-3,4-dihydro-2H-pyran-2-yl]-1,3,5-triazinane
CID 124926736
4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine
CID 123582196
(3S)-3-methylcyclopentene
CID 11018803
(1S)-cyclopent-2-en-1-ol
CID 11789128
cyclopent-2-en-1-ylphosphane
CID 141088996
(3R,4S)-4-[(1S)-cyclopent-2-en-1-yl]-3-methylcyclopentene
CID 156740514
1,4,4a,7,8,8a-hexahydronaphthalen-1-amine
CID 67951587

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole (CID 54506854) is 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole is C1=CC2CNOC2CC1.
What is the InChIKey of 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is YGIJQAMYKKNDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-4-7-6(3-1)5-8-9-7/h1,3,6-8H,2,4-5H2.
What are the key properties of 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole?
2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 125.17 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 54506854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).