6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C22H15ClN8O5 — CID 3098966

About 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 3098966) has the molecular formula C22H15ClN8O5 and a molecular weight of 506.87 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• PubChem CID: 3098966
• Molecular Formula: C22H15ClN8O5
• Molecular Weight: 506.87 g/mol
• Exact Mass: 506.09
• IUPAC Name: 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2nc3nonc3nc2Nc2ccc(Cl)cc2)o1
• InChI: InChI=1S/C22H15ClN8O5/c1-34-18-10-14(31(32)33)6-8-16(18)17-9-7-15(35-17)11-24-28-20-19(25-13-4-2-12(23)3-5-13)26-21-22(27-20)30-36-29-21/h2-11H,1H3,(H,25,26,29)(H,27,28,30)
• InChIKey: YWMRDHWNSBCUMC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 166.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.87
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The IUPAC name of 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 3098966) is 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

What is the SMILES notation for 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The canonical SMILES for 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2nc3nonc3nc2Nc2ccc(Cl)cc2)o1.

What is the InChIKey of 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The InChIKey is YWMRDHWNSBCUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN8O5/c1-34-18-10-14(31(32)33)6-8-16(18)17-9-7-15(35-17)11-24-28-20-19(25-13-4-2-12(23)3-5-13)26-21-22(27-20)30-36-29-21/h2-11H,1H3,(H,25,26,29)(H,27,28,30).

What are the key properties of 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 506.87 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 3098966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).