3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide

C14H11N5O3 — CID 137314849

IUPAC3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
SMILESNc1cccc(C(=O)N/N=C/c2ccc3no[n+]([O-])c3c2)c1
InChIInChI=1S/C14H11N5O3/c15-11-3-1-2-10(7-11)14(20)17-16-8-9-4-5-12-13(6-9)19(21)22-18-12/h1-8H,15H2,(H,17,20)/b16-8+
InChIKeyFTSSYECLFVHVTO-LZYBPNLTSA-N
MW297.27 g/mol
LogP0.81
Rot. Bonds3

About 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide

3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide (PubChem CID 137314849) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
PubChem CID137314849
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
SMILESNc1cccc(C(=O)N/N=C/c2ccc3no[n+]([O-])c3c2)c1
InChIInChI=1S/C14H11N5O3/c15-11-3-1-2-10(7-11)14(20)17-16-8-9-4-5-12-13(6-9)19(21)22-18-12/h1-8H,15H2,(H,17,20)/b16-8+
InChIKeyFTSSYECLFVHVTO-LZYBPNLTSA-N
XLogP0.81
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 110512312
4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582697
[4-[(Z)-[(3-aminobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110512271
3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110512249
3-amino-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]benzamide
CID 110512153
3-amino-N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]benzamide
CID 110512236
3-amino-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110512199
3-amino-N-[(Z)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110512172
3-amino-N-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]benzamide
CID 110512173
3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
CID 39844328
3-methyl-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5394581
1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea
CID 10662350

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The IUPAC name of 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide (CID 137314849) is 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The canonical SMILES for 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide is Nc1cccc(C(=O)N/N=C/c2ccc3no[n+]([O-])c3c2)c1.
What is the InChIKey of 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The InChIKey is FTSSYECLFVHVTO-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11N5O3/c15-11-3-1-2-10(7-11)14(20)17-16-8-9-4-5-12-13(6-9)19(21)22-18-12/h1-8H,15H2,(H,17,20)/b16-8+.
What are the key properties of 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide has a molecular weight of 297.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 137314849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).