4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide

C13H11N5O4 — CID 135599146

IUPAC4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide
SMILESO=C(N/N=C1C(=N/O)/CCc2nonc2/1)c1ccc(O)cc1
InChIInChI=1S/C13H11N5O4/c19-8-3-1-7(2-4-8)13(20)15-14-11-9(16-21)5-6-10-12(11)18-22-17-10/h1-4,19,21H,5-6H2,(H,15,20)/b14-11-,16-9+
InChIKeySSMPPICCGOEGPS-NTQAJNJASA-N
MW301.26 g/mol
LogP0.69
Rot. Bonds2

About 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide

4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide (PubChem CID 135599146) has the molecular formula C13H11N5O4 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide
PubChem CID135599146
Molecular FormulaC13H11N5O4
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC Name4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide
SMILESO=C(N/N=C1C(=N/O)/CCc2nonc2/1)c1ccc(O)cc1
InChIInChI=1S/C13H11N5O4/c19-8-3-1-7(2-4-8)13(20)15-14-11-9(16-21)5-6-10-12(11)18-22-17-10/h1-4,19,21H,5-6H2,(H,15,20)/b14-11-,16-9+
InChIKeySSMPPICCGOEGPS-NTQAJNJASA-N
XLogP0.69
TPSA133.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582692
4-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314822
sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide
CID 126465848
4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate
CID 1380303
N-(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)-4-hydroxybenzamide
CID 1380304
N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide
CID 5717872
N-[(Z)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide
CID 6810217
[[4-[(4-Hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate
CID 6820576
[(E)-[(4Z)-4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate
CID 17388749
sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate
CID 23664074
[(Z)-[(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate
CID 40522807
4-hydroxy-N-[(E)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide
CID 135577447

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide?
The IUPAC name of 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide (CID 135599146) is 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide.
What is the SMILES notation for 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide?
The canonical SMILES for 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide is O=C(N/N=C1C(=N/O)/CCc2nonc2/1)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide?
The InChIKey is SSMPPICCGOEGPS-NTQAJNJASA-N. The full InChI is InChI=1S/C13H11N5O4/c19-8-3-1-7(2-4-8)13(20)15-14-11-9(16-21)5-6-10-12(11)18-22-17-10/h1-4,19,21H,5-6H2,(H,15,20)/b14-11-,16-9+.
What are the key properties of 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide?
4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide has a molecular weight of 301.26 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide is sourced from PubChem (CID 135599146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).