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

C10H8N6O5 — CID 6323694

IUPAC[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate
SMILESN/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1nonc1N
InChIInChI=1S/C10H8N6O5/c11-8(7-9(12)15-21-13-7)14-20-10(17)5-3-1-2-4-6(5)16(18)19/h1-4H,(H2,11,14)(H2,12,15)
InChIKeyCJNLQKDGVJCPLE-UHFFFAOYSA-N
MW292.21 g/mol
LogP0.04
Rot. Bonds4

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

[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate (PubChem CID 6323694) has the molecular formula C10H8N6O5 and a molecular weight of 292.21 g/mol. Its IUPAC name is [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate
PubChem CID6323694
Molecular FormulaC10H8N6O5
Molecular Weight292.21 g/mol
Exact Mass292.06
IUPAC Name[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate
SMILESN/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1nonc1N
InChIInChI=1S/C10H8N6O5/c11-8(7-9(12)15-21-13-7)14-20-10(17)5-3-1-2-4-6(5)16(18)19/h1-4H,(H2,11,14)(H2,12,15)
InChIKeyCJNLQKDGVJCPLE-UHFFFAOYSA-N
XLogP0.04
TPSA172.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate?
The IUPAC name of [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate (CID 6323694) is [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate.
What is the SMILES notation for [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate?
The canonical SMILES for [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate is N/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1nonc1N.
What is the InChIKey of [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate?
The InChIKey is CJNLQKDGVJCPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O5/c11-8(7-9(12)15-21-13-7)14-20-10(17)5-3-1-2-4-6(5)16(18)19/h1-4H,(H2,11,14)(H2,12,15).
What are the key properties of [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate?
[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate has a molecular weight of 292.21 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-nitrobenzoate is sourced from PubChem (CID 6323694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).