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

C23H17ClN8O4 — CID 3098963

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

5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 3098963) has the molecular formula C23H17ClN8O4 and a molecular weight of 504.89 g/mol. Its IUPAC name is 5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

• Compound Name: 5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• PubChem CID: 3098963
• Molecular Formula: C23H17ClN8O4
• Molecular Weight: 504.89 g/mol
• Exact Mass: 504.11
• IUPAC Name: 5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• SMILES: Cc1ccc(Nc2nc3nonc3nc2NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1C
• InChI: InChI=1S/C23H17ClN8O4/c1-12-3-4-14(9-13(12)2)26-20-21(28-23-22(27-20)30-36-31-23)29-25-11-16-6-8-19(35-16)17-10-15(32(33)34)5-7-18(17)24/h3-11H,1-2H3,(H,26,27,30)(H,28,29,31)
• InChIKey: LUTGTTFOCCEHBU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 157.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.89
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 3098963) is 5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

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

The canonical SMILES for 5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1ccc(Nc2nc3nonc3nc2NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1C.

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

The InChIKey is LUTGTTFOCCEHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN8O4/c1-12-3-4-14(9-13(12)2)26-20-21(28-23-22(27-20)30-36-31-23)29-25-11-16-6-8-19(35-16)17-10-15(32(33)34)5-7-18(17)24/h3-11H,1-2H3,(H,26,27,30)(H,28,29,31).

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

5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 504.89 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 3098963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).