[4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate

C12H16N6O5 — CID 172946795

IUPAC[4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate
SMILESN/C(=N\OCC(=O)Cc1ccc([NH2+][O-])cc1)c1nonc1N.O
InChIInChI=1S/C12H14N6O4.H2O/c13-11(10-12(14)18-22-16-10)17-21-6-9(19)5-7-1-3-8(15-20)4-2-7;/h1-4H,5-6,15H2,(H2,13,17)(H2,14,18);1H2
InChIKeyHXDXQKVCYQPION-UHFFFAOYSA-N
MW324.30 g/mol
LogP-2.03
Rot. Bonds7

About [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate

[4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate (PubChem CID 172946795) has the molecular formula C12H16N6O5 and a molecular weight of 324.30 g/mol. Its IUPAC name is [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate.

Molecular Properties

Compound Name[4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate
PubChem CID172946795
Molecular FormulaC12H16N6O5
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC Name[4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate
SMILESN/C(=N\OCC(=O)Cc1ccc([NH2+][O-])cc1)c1nonc1N.O
InChIInChI=1S/C12H14N6O4.H2O/c13-11(10-12(14)18-22-16-10)17-21-6-9(19)5-7-1-3-8(15-20)4-2-7;/h1-4H,5-6,15H2,(H2,13,17)(H2,14,18);1H2
InChIKeyHXDXQKVCYQPION-UHFFFAOYSA-N
XLogP-2.03
TPSA200.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxyacetamide
CID 5363180
4-amino-N'-[(4-chlorophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 2848662
4-amino-N'-(2-oxo-2-piperidin-1-ylethoxy)-1,2,5-oxadiazole-3-carboximidamide
CID 7657873
4-amino-N'-[(2-cyanophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 2893154
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate
CID 6264956
4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 5374202
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate
CID 5372680
4-amino-N'-[(2-chlorophenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 70642650
4-amino-N-(1-phenylpropan-2-ylideneamino)-1,2,5-oxadiazole-3-carboxamide
CID 915598
1-(4-aminophenyl)-3-ethoxypropan-2-one
CID 116549423
4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 131666234
4-amino-N'-[(4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 2841390

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate?
The IUPAC name of [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate (CID 172946795) is [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate.
What is the SMILES notation for [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate?
The canonical SMILES for [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate is N/C(=N\OCC(=O)Cc1ccc([NH2+][O-])cc1)c1nonc1N.O.
What is the InChIKey of [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate?
The InChIKey is HXDXQKVCYQPION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4.H2O/c13-11(10-12(14)18-22-16-10)17-21-6-9(19)5-7-1-3-8(15-20)4-2-7;/h1-4H,5-6,15H2,(H2,13,17)(H2,14,18);1H2.
What are the key properties of [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate?
[4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate has a molecular weight of 324.30 g/mol, XLogP of -2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-2-oxopropyl]phenyl]-oxidoazanium;hydrate is sourced from PubChem (CID 172946795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).