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

C9H12N4O4 — CID 2837741

IUPAC5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
SMILESCC(CC1(O)C(=NO)CCc2nonc21)=NO
InChIInChI=1S/C9H12N4O4/c1-5(10-15)4-9(14)7(11-16)3-2-6-8(9)13-17-12-6/h14-16H,2-4H2,1H3
InChIKeyFDEIDFRJDUVOMZ-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.27
Rot. Bonds2

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

5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol (PubChem CID 2837741) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol.

Molecular Properties

Compound Name5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
PubChem CID2837741
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
SMILESCC(CC1(O)C(=NO)CCc2nonc21)=NO
InChIInChI=1S/C9H12N4O4/c1-5(10-15)4-9(14)7(11-16)3-2-6-8(9)13-17-12-6/h14-16H,2-4H2,1H3
InChIKeyFDEIDFRJDUVOMZ-UHFFFAOYSA-N
XLogP0.27
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

7-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol
CID 651882
5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
CID 2837735
(5E)-5-(hydroxyimino)-4-[(2E)-2-(hydroxyimino)propyl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
CID 9585505
5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
CID 2837739
5a-Amino-8a-hydroxy-4,5,5a,8a-tetrahydro-8h-pyrrolo[3,2-e]-2,1,3-benzoxadiazole 6-oxide
CID 129800497
7-amino-7-methyl-4,5,7,8-tetrahydro-8aH-[1,2,5]oxadiazolo[3,4-e]indol-8a-ol 6-oxide
CID 3099461
(5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
CID 5719940
4-Hydroxy-5-hydroxyimino-4-(2-iminopropyl)-4,5,6,7-tetrahydrobenzofurazan
CID 9603257
5-Propan-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
CID 129296480
5-Prop-1-en-2-yl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
CID 129296502
5-Ethyl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
CID 129297100
5-Methyl-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
CID 129297104

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
The IUPAC name of 5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol (CID 2837741) is 5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol.
What is the SMILES notation for 5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
The canonical SMILES for 5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol is CC(CC1(O)C(=NO)CCc2nonc21)=NO.
What is the InChIKey of 5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
The InChIKey is FDEIDFRJDUVOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-5(10-15)4-9(14)7(11-16)3-2-6-8(9)13-17-12-6/h14-16H,2-4H2,1H3.
What are the key properties of 5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
5-hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol has a molecular weight of 240.22 g/mol, XLogP of 0.27, 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)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol is sourced from PubChem (CID 2837741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).