N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide

C24H18N6O8 — CID 4598186

About N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide

N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide (PubChem CID 4598186) has the molecular formula C24H18N6O8 and a molecular weight of 518.44 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide
• PubChem CID: 4598186
• Molecular Formula: C24H18N6O8
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide
• SMILES: COc1cc(C=NNC(=O)C(=O)Nc2ccc(CC#N)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H18N6O8/c1-37-22-12-16(4-8-21(22)38-20-9-7-18(29(33)34)13-19(20)30(35)36)14-26-28-24(32)23(31)27-17-5-2-15(3-6-17)10-11-25/h2-9,12-14H,10H2,1H3,(H,27,31)(H,28,32)
• InChIKey: GTIJASPMKYMGCI-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 199.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide?

The IUPAC name of N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide (CID 4598186) is N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide.

What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide?

The canonical SMILES for N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide is COc1cc(C=NNC(=O)C(=O)Nc2ccc(CC#N)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide?

The InChIKey is GTIJASPMKYMGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O8/c1-37-22-12-16(4-8-21(22)38-20-9-7-18(29(33)34)13-19(20)30(35)36)14-26-28-24(32)23(31)27-17-5-2-15(3-6-17)10-11-25/h2-9,12-14H,10H2,1H3,(H,27,31)(H,28,32).

What are the key properties of N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide?

N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 518.44 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyanomethyl)phenyl]-N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 4598186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).