(5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one

C6H5N3O3 — CID 6401449

IUPAC(5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one
SMILESO=C1/C(=N\O)CCc2nonc21
InChIInChI=1S/C6H5N3O3/c10-6-4(7-11)2-1-3-5(6)9-12-8-3/h11H,1-2H2/b7-4-
InChIKeyLYMYJDYQZAIXRM-DAXSKMNVSA-N
MW167.12 g/mol
LogP0.03
Rot. Bonds

About (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one

(5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one (PubChem CID 6401449) has the molecular formula C6H5N3O3 and a molecular weight of 167.12 g/mol. Its IUPAC name is (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one
PubChem CID6401449
Molecular FormulaC6H5N3O3
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Name(5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one
SMILESO=C1/C(=N\O)CCc2nonc21
InChIInChI=1S/C6H5N3O3/c10-6-4(7-11)2-1-3-5(6)9-12-8-3/h11H,1-2H2/b7-4-
InChIKeyLYMYJDYQZAIXRM-DAXSKMNVSA-N
XLogP0.03
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one?
The IUPAC name of (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one (CID 6401449) is (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one.
What is the SMILES notation for (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one?
The canonical SMILES for (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one is O=C1/C(=N\O)CCc2nonc21.
What is the InChIKey of (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one?
The InChIKey is LYMYJDYQZAIXRM-DAXSKMNVSA-N. The full InChI is InChI=1S/C6H5N3O3/c10-6-4(7-11)2-1-3-5(6)9-12-8-3/h11H,1-2H2/b7-4-.
What are the key properties of (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one?
(5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one has a molecular weight of 167.12 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-one is sourced from PubChem (CID 6401449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).