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

C9H12N4O4 — CID 6344297

IUPAC(4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
SMILESC/C(C[C@]1(O)/C(=N\O)CCc2nonc21)=N/O
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/b10-5-,11-7-/t9-/m0/s1
InChIKeyFDEIDFRJDUVOMZ-CDOMWDKOSA-N
MW240.22 g/mol
LogP0.27
Rot. Bonds2

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

(4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol (PubChem CID 6344297) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is (4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol.

Molecular Properties

Compound Name(4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
PubChem CID6344297
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name(4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
SMILESC/C(C[C@]1(O)/C(=N\O)CCc2nonc21)=N/O
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/b10-5-,11-7-/t9-/m0/s1
InChIKeyFDEIDFRJDUVOMZ-CDOMWDKOSA-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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Frequently Asked Questions

What is the IUPAC name of (4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
The IUPAC name of (4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol (CID 6344297) is (4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol.
What is the SMILES notation for (4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
The canonical SMILES for (4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol is C/C(C[C@]1(O)/C(=N\O)CCc2nonc21)=N/O.
What is the InChIKey of (4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
The InChIKey is FDEIDFRJDUVOMZ-CDOMWDKOSA-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/b10-5-,11-7-/t9-/m0/s1.
What are the key properties of (4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
(4S,5Z)-5-hydroxyimino-4-[(2Z)-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 (4S,5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol is sourced from PubChem (CID 6344297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).