7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

C15H21Br2N5O4 — CID 162800801

About 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (PubChem CID 162800801) has the molecular formula C15H21Br2N5O4 and a molecular weight of 495.17 g/mol. Its IUPAC name is 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

Molecular Properties

• Compound Name: 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• PubChem CID: 162800801
• Molecular Formula: C15H21Br2N5O4
• Molecular Weight: 495.17 g/mol
• Exact Mass: 493.00
• IUPAC Name: 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• SMILES: COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCC/N=C/NN)=NO2
• InChI: InChI=1S/C15H21Br2N5O4/c1-25-12-9(16)6-15(13(23)11(12)17)7-10(22-26-15)14(24)20-5-3-2-4-19-8-21-18/h6,8,13,23H,2-5,7,18H2,1H3,(H,19,21)(H,20,24)
• InChIKey: RWVBJTJJAGSBJA-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 130.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.17
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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'}

Frequently Asked Questions

What is the IUPAC name of 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The IUPAC name of 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (CID 162800801) is 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

What is the SMILES notation for 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The canonical SMILES for 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCC/N=C/NN)=NO2.

What is the InChIKey of 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The InChIKey is RWVBJTJJAGSBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2N5O4/c1-25-12-9(16)6-15(13(23)11(12)17)7-10(22-26-15)14(24)20-5-3-2-4-19-8-21-18/h6,8,13,23H,2-5,7,18H2,1H3,(H,19,21)(H,20,24).

What are the key properties of 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide has a molecular weight of 495.17 g/mol, XLogP of 0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-dibromo-N-[4-(hydrazinylmethylideneamino)butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is sourced from PubChem (CID 162800801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).