[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate

C12H13N5O3 — CID 6383896

IUPAC[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate
SMILESCN(C)/C(=N\OC(=O)c1ccccc1)c1nonc1N
InChIInChI=1S/C12H13N5O3/c1-17(2)11(9-10(13)15-20-14-9)16-19-12(18)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,15)/b16-11-
InChIKeyHAQPCCJRYUHQFI-WJDWOHSUSA-N
MW275.27 g/mol
LogP0.73
Rot. Bonds3

About [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate

[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate (PubChem CID 6383896) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate
PubChem CID6383896
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate
SMILESCN(C)/C(=N\OC(=O)c1ccccc1)c1nonc1N
InChIInChI=1S/C12H13N5O3/c1-17(2)11(9-10(13)15-20-14-9)16-19-12(18)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,15)/b16-11-
InChIKeyHAQPCCJRYUHQFI-WJDWOHSUSA-N
XLogP0.73
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N'-[(2-fluorobenzoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide
CID 5343092
4-amino-N'-[(4-fluorobenzoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide
CID 6143778
4-amino-N,N-dimethyl-N'-[(4-methylbenzoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide
CID 6373766
4-amino-N'-{[(2-fluorophenyl)carbonyl]oxy}-1,2,5-oxadiazole-3-carboximidamide
CID 5726396
4-amino-N'-[(4-methylbenzoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide
CID 5722360
4-amino-N'-[(4-chlorobenzoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide
CID 5723863
4-amino-N'-[(2-chlorobenzoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide
CID 5886353
[[Amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate
CID 2868803
[[Amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate
CID 4538436
4-[[(Benzoyloxy)imino](4-morpholinyl)methyl]-1,2,5-oxadiazol-3-ylamine
CID 6368557
[[Amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate
CID 2849198
[[Amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate
CID 2855449

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate?
The IUPAC name of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate (CID 6383896) is [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate?
The canonical SMILES for [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate is CN(C)/C(=N\OC(=O)c1ccccc1)c1nonc1N.
What is the InChIKey of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate?
The InChIKey is HAQPCCJRYUHQFI-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-17(2)11(9-10(13)15-20-14-9)16-19-12(18)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,15)/b16-11-.
What are the key properties of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate?
[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate has a molecular weight of 275.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-(dimethylamino)methylidene]amino] benzoate is sourced from PubChem (CID 6383896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).