(4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol

C6H7N3O3 — CID 135603236

IUPAC(4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol
SMILESO/N=C1\C[C@H](O)Cc2nonc21
InChIInChI=1S/C6H7N3O3/c10-3-1-4(7-11)6-5(2-3)8-12-9-6/h3,10-11H,1-2H2/b7-4+/t3-/m0/s1
InChIKeyPABXNIVMTDYVDL-QHNUXDHSSA-N
MW169.14 g/mol
LogP-0.44
Rot. Bonds

About (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol

(4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol (PubChem CID 135603236) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol.

Molecular Properties

Compound Name(4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol
PubChem CID135603236
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name(4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol
SMILESO/N=C1\C[C@H](O)Cc2nonc21
InChIInChI=1S/C6H7N3O3/c10-3-1-4(7-11)6-5(2-3)8-12-9-6/h3,10-11H,1-2H2/b7-4+/t3-/m0/s1
InChIKeyPABXNIVMTDYVDL-QHNUXDHSSA-N
XLogP-0.44
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol?
The IUPAC name of (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol (CID 135603236) is (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol.
What is the SMILES notation for (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol?
The canonical SMILES for (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol is O/N=C1\C[C@H](O)Cc2nonc21.
What is the InChIKey of (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol?
The InChIKey is PABXNIVMTDYVDL-QHNUXDHSSA-N. The full InChI is InChI=1S/C6H7N3O3/c10-3-1-4(7-11)6-5(2-3)8-12-9-6/h3,10-11H,1-2H2/b7-4+/t3-/m0/s1.
What are the key properties of (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol?
(4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol has a molecular weight of 169.14 g/mol, XLogP of -0.44, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S)-4-hydroxyimino-6,7-dihydro-5H-2,1,3-benzoxadiazol-6-ol is sourced from PubChem (CID 135603236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).