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

C9H12N4O3 — CID 5373348

IUPAC(5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
SMILES[H]/N=C(\C)CC1(O)/C(=N\O)CCc2nonc21
InChIInChI=1S/C9H12N4O3/c1-5(10)4-9(14)7(11-15)3-2-6-8(9)13-16-12-6/h10,14-15H,2-4H2,1H3/b10-5+,11-7-
InChIKeyRWCIQDSBTJNFLU-OGDGOULISA-N
MW224.22 g/mol
LogP0.46
Rot. Bonds2

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

(5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol (PubChem CID 5373348) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is (5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol.

Molecular Properties

Compound Name(5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
PubChem CID5373348
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name(5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
SMILES[H]/N=C(\C)CC1(O)/C(=N\O)CCc2nonc21
InChIInChI=1S/C9H12N4O3/c1-5(10)4-9(14)7(11-15)3-2-6-8(9)13-16-12-6/h10,14-15H,2-4H2,1H3/b10-5+,11-7-
InChIKeyRWCIQDSBTJNFLU-OGDGOULISA-N
XLogP0.46
TPSA115.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
The IUPAC name of (5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol (CID 5373348) is (5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol.
What is the SMILES notation for (5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
The canonical SMILES for (5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol is [H]/N=C(\C)CC1(O)/C(=N\O)CCc2nonc21.
What is the InChIKey of (5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
The InChIKey is RWCIQDSBTJNFLU-OGDGOULISA-N. The full InChI is InChI=1S/C9H12N4O3/c1-5(10)4-9(14)7(11-15)3-2-6-8(9)13-16-12-6/h10,14-15H,2-4H2,1H3/b10-5+,11-7-.
What are the key properties of (5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol?
(5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol has a molecular weight of 224.22 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-hydroxyimino-4-(2-iminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol is sourced from PubChem (CID 5373348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).