5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol

C9H12N2O2 — CID 129296502

IUPAC5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
SMILESC=C(C)C1CCc2nonc2C1O
InChIInChI=1S/C9H12N2O2/c1-5(2)6-3-4-7-8(9(6)12)11-13-10-7/h6,9,12H,1,3-4H2,2H3
InChIKeyBSYFBXMISMPXLS-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.24
Rot. Bonds1

About 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol

5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol (PubChem CID 129296502) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol.

Molecular Properties

Compound Name5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
PubChem CID129296502
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
SMILESC=C(C)C1CCc2nonc2C1O
InChIInChI=1S/C9H12N2O2/c1-5(2)6-3-4-7-8(9(6)12)11-13-10-7/h6,9,12H,1,3-4H2,2H3
InChIKeyBSYFBXMISMPXLS-UHFFFAOYSA-N
XLogP1.24
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?
The IUPAC name of 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol (CID 129296502) is 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol.
What is the SMILES notation for 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?
The canonical SMILES for 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol is C=C(C)C1CCc2nonc2C1O.
What is the InChIKey of 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?
The InChIKey is BSYFBXMISMPXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5(2)6-3-4-7-8(9(6)12)11-13-10-7/h6,9,12H,1,3-4H2,2H3.
What are the key properties of 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?
5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol has a molecular weight of 180.21 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol is sourced from PubChem (CID 129296502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).