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

C7H11NO — CID 152788471

IUPAC2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole
SMILESC1=CC2NCOC2CC1
InChIInChI=1S/C7H11NO/c1-2-4-7-6(3-1)8-5-9-7/h1,3,6-8H,2,4-5H2
InChIKeySDJBOTAQTYNHAY-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.65
Rot. Bonds

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

2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole (PubChem CID 152788471) 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-1,3-benzoxazole.

Molecular Properties

Compound Name2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole
PubChem CID152788471
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole
SMILESC1=CC2NCOC2CC1
InChIInChI=1S/C7H11NO/c1-2-4-7-6(3-1)8-5-9-7/h1,3,6-8H,2,4-5H2
InChIKeySDJBOTAQTYNHAY-UHFFFAOYSA-N
XLogP0.65
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 ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexahydrobenzoxazole
CID 67274395
(3aS,7aS)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
CID 102030290
2,3,3a,4,5,7a-Hexahydro-1,3-benzoxazole
CID 19962200
3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
CID 55286885
2,3,3a,4,7,7a-Hexahydro-1,3-benzoxazole
CID 68213048
6-methoxy-N-methylcyclohex-2-en-1-amine
CID 147170948
3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione
CID 163953936
3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
CID 12380763
(3aR,7aR)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
CID 55286242
(3aR,7aS)-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
CID 55301549
(3aS,7aS)-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
CID 102440708

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole?
The IUPAC name of 2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole (CID 152788471) is 2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole.
What is the SMILES notation for 2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole?
The canonical SMILES for 2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole is C1=CC2NCOC2CC1.
What is the InChIKey of 2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole?
The InChIKey is SDJBOTAQTYNHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-4-7-6(3-1)8-5-9-7/h1,3,6-8H,2,4-5H2.
What are the key properties of 2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole?
2,3,3a,6,7,7a-hexahydro-1,3-benzoxazole has a molecular weight of 125.17 g/mol, XLogP of 0.65, 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-1,3-benzoxazole is sourced from PubChem (CID 152788471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).