5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol

C9H12N4O5 — CID 3099469

IUPAC5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol
SMILESCC(CC1(O)C(=NO)CCc2c1no[n+]2[O-])=NO
InChIInChI=1S/C9H12N4O5/c1-5(10-15)4-9(14)7(11-16)3-2-6-8(9)12-18-13(6)17/h14-16H,2-4H2,1H3
InChIKeyDCNHCIKKNDMGCZ-UHFFFAOYSA-N
MW256.22 g/mol
LogP-0.49
Rot. Bonds2

About 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol

5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol (PubChem CID 3099469) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol.

Molecular Properties

Compound Name5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol
PubChem CID3099469
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol
SMILESCC(CC1(O)C(=NO)CCc2c1no[n+]2[O-])=NO
InChIInChI=1S/C9H12N4O5/c1-5(10-15)4-9(14)7(11-16)3-2-6-8(9)12-18-13(6)17/h14-16H,2-4H2,1H3
InChIKeyDCNHCIKKNDMGCZ-UHFFFAOYSA-N
XLogP-0.49
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol?
The IUPAC name of 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol (CID 3099469) is 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol.
What is the SMILES notation for 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol?
The canonical SMILES for 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol is CC(CC1(O)C(=NO)CCc2c1no[n+]2[O-])=NO.
What is the InChIKey of 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol?
The InChIKey is DCNHCIKKNDMGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5/c1-5(10-15)4-9(14)7(11-16)3-2-6-8(9)12-18-13(6)17/h14-16H,2-4H2,1H3.
What are the key properties of 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol?
5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol has a molecular weight of 256.22 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyimino-4-(2-hydroxyiminopropyl)-1-oxido-6,7-dihydro-2,1,3-benzoxadiazol-1-ium-4-ol is sourced from PubChem (CID 3099469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).