sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide

C13H12N4NaO3+ — CID 126465848

IUPACsodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C1\CCc2nonc2C1)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C13H12N4O3.Na/c18-10-4-1-8(2-5-10)13(19)15-14-9-3-6-11-12(7-9)17-20-16-11;/h1-2,4-5,18H,3,6-7H2,(H,15,19);/q;+1/b14-9+;
InChIKeyLLIGMBCJIKGSEL-KYIGKLDSSA-N
MW295.25 g/mol
LogP-1.95
Rot. Bonds2

About sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide

sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide (PubChem CID 126465848) has the molecular formula C13H12N4NaO3+ and a molecular weight of 295.25 g/mol. Its IUPAC name is sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Namesodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide
PubChem CID126465848
Molecular FormulaC13H12N4NaO3+
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Namesodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C1\CCc2nonc2C1)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C13H12N4O3.Na/c18-10-4-1-8(2-5-10)13(19)15-14-9-3-6-11-12(7-9)17-20-16-11;/h1-2,4-5,18H,3,6-7H2,(H,15,19);/q;+1/b14-9+;
InChIKeyLLIGMBCJIKGSEL-KYIGKLDSSA-N
XLogP-1.95
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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
4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide
CID 135599146
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 sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide?
The IUPAC name of sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide (CID 126465848) is sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide?
The canonical SMILES for sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide is O=C(N/N=C1\CCc2nonc2C1)c1ccc(O)cc1.[Na+].
What is the InChIKey of sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide?
The InChIKey is LLIGMBCJIKGSEL-KYIGKLDSSA-N. The full InChI is InChI=1S/C13H12N4O3.Na/c18-10-4-1-8(2-5-10)13(19)15-14-9-3-6-11-12(7-9)17-20-16-11;/h1-2,4-5,18H,3,6-7H2,(H,15,19);/q;+1/b14-9+;.
What are the key properties of sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide?
sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide has a molecular weight of 295.25 g/mol, XLogP of -1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 126465848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).