diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate

C18H22N4O8 — CID 15211360

About diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate

diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate (PubChem CID 15211360) has the molecular formula C18H22N4O8 and a molecular weight of 422.39 g/mol. Its IUPAC name is diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
• PubChem CID: 15211360
• Molecular Formula: C18H22N4O8
• Molecular Weight: 422.39 g/mol
• Exact Mass: 422.14
• IUPAC Name: diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
• SMILES: CCOC(=O)C(=CN/C(=C\Nc1ccc([N+](=O)[O-])cn1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C18H22N4O8/c1-4-28-16(23)13(17(24)29-5-2)10-19-14(18(25)30-6-3)11-21-15-8-7-12(9-20-15)22(26)27/h7-11,19H,4-6H2,1-3H3,(H,20,21)/b14-11-
• InChIKey: UVXBMVCDPYKPEC-KAMYIIQDSA-N
• XLogP: 1.41
• TPSA: 158.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.39
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate?

The IUPAC name of diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate (CID 15211360) is diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate.

What is the SMILES notation for diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate?

The canonical SMILES for diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CN/C(=C\Nc1ccc([N+](=O)[O-])cn1)C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate?

The InChIKey is UVXBMVCDPYKPEC-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H22N4O8/c1-4-28-16(23)13(17(24)29-5-2)10-19-14(18(25)30-6-3)11-21-15-8-7-12(9-20-15)22(26)27/h7-11,19H,4-6H2,1-3H3,(H,20,21)/b14-11-.

What are the key properties of diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate?

diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate has a molecular weight of 422.39 g/mol, XLogP of 1.41, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 15211360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).