7,7a-dihydro-1,3-benzoxazol-3-ium

C7H8NO+ — CID 173071668

IUPAC7,7a-dihydro-1,3-benzoxazol-3-ium
SMILESC1=CCC2OC=[NH+]C2=C1
InChIInChI=1S/C7H7NO/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5,7H,4H2/p+1
InChIKeyIBOFHMYLHDGTNX-UHFFFAOYSA-O
MW122.15 g/mol
LogP-0.66
Rot. Bonds

About 7,7a-dihydro-1,3-benzoxazol-3-ium

7,7a-dihydro-1,3-benzoxazol-3-ium (PubChem CID 173071668) has the molecular formula C7H8NO+ and a molecular weight of 122.15 g/mol. Its IUPAC name is 7,7a-dihydro-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name7,7a-dihydro-1,3-benzoxazol-3-ium
PubChem CID173071668
Molecular FormulaC7H8NO+
Molecular Weight122.15 g/mol
Exact Mass122.06
IUPAC Name7,7a-dihydro-1,3-benzoxazol-3-ium
SMILESC1=CCC2OC=[NH+]C2=C1
InChIInChI=1S/C7H7NO/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5,7H,4H2/p+1
InChIKeyIBOFHMYLHDGTNX-UHFFFAOYSA-O
XLogP-0.66
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.15
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-bromo-8,8a-dihydrochromen-4-one
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CID 167108980
7,7a-dihydrocyclopenta[b]pyran
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CID 123397571
2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid
CID 174559855
2,3,4,4a,5a,6-hexahydropyrano[3,2-b]chromene
CID 67608971
1,3,3a,4-tetrahydro-2-benzofuran
CID 22708525
6-methyl-1-propylcyclohexa-1,3-diene
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CID 74066925

Frequently Asked Questions

What is the IUPAC name of 7,7a-dihydro-1,3-benzoxazol-3-ium?
The IUPAC name of 7,7a-dihydro-1,3-benzoxazol-3-ium (CID 173071668) is 7,7a-dihydro-1,3-benzoxazol-3-ium.
What is the SMILES notation for 7,7a-dihydro-1,3-benzoxazol-3-ium?
The canonical SMILES for 7,7a-dihydro-1,3-benzoxazol-3-ium is C1=CCC2OC=[NH+]C2=C1.
What is the InChIKey of 7,7a-dihydro-1,3-benzoxazol-3-ium?
The InChIKey is IBOFHMYLHDGTNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7NO/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5,7H,4H2/p+1.
What are the key properties of 7,7a-dihydro-1,3-benzoxazol-3-ium?
7,7a-dihydro-1,3-benzoxazol-3-ium has a molecular weight of 122.15 g/mol, XLogP of -0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a-dihydro-1,3-benzoxazol-3-ium is sourced from PubChem (CID 173071668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).