4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride

C23H28Cl2N10O4 — CID 172988030

About 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride

4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride (PubChem CID 172988030) has the molecular formula C23H28Cl2N10O4 and a molecular weight of 579.45 g/mol. Its IUPAC name is 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride.

Molecular Properties

• Compound Name: 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride
• PubChem CID: 172988030
• Molecular Formula: C23H28Cl2N10O4
• Molecular Weight: 579.45 g/mol
• Exact Mass: 578.17
• IUPAC Name: 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride
• SMILES: C.Cl.NC1Cc2ccccc21.Nc1nonc1/C(=N/C1Cc2ccccc21)NO.Nc1nonc1/C(Cl)=N/O
• InChI: InChI=1S/C11H11N5O2.C8H9N.C3H3ClN4O2.CH4.ClH/c12-10-9(15-18-16-10)11(14-17)13-8-5-6-3-1-2-4-7(6)8;9-8-5-6-3-1-2-4-7(6)8;4-2(6-9)1-3(5)8-10-7-1;;/h1-4,8,17H,5H2,(H2,12,16)(H,13,14);1-4,8H,5,9H2;9H,(H2,5,8);1H4;1H/b;;6-2-
• InChIKey: PAESFTZJPWEQHW-IWUNSSGTSA-N
• XLogP: 3.00
• TPSA: 233.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.45
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride?

The IUPAC name of 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride (CID 172988030) is 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride.

What is the SMILES notation for 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride?

The canonical SMILES for 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride is C.Cl.NC1Cc2ccccc21.Nc1nonc1/C(=N/C1Cc2ccccc21)NO.Nc1nonc1/C(Cl)=N/O.

What is the InChIKey of 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride?

The InChIKey is PAESFTZJPWEQHW-IWUNSSGTSA-N. The full InChI is InChI=1S/C11H11N5O2.C8H9N.C3H3ClN4O2.CH4.ClH/c12-10-9(15-18-16-10)11(14-17)13-8-5-6-3-1-2-4-7(6)8;9-8-5-6-3-1-2-4-7(6)8;4-2(6-9)1-3(5)8-10-7-1;;/h1-4,8,17H,5H2,(H2,12,16)(H,13,14);1-4,8H,5,9H2;9H,(H2,5,8);1H4;1H/b;;6-2-;;.

What are the key properties of 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride?

4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride has a molecular weight of 579.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N'-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride;bicyclo[4.2.0]octa-1,3,5-trien-7-amine;methane;hydrochloride is sourced from PubChem (CID 172988030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).