diethyl 2-[(3-nitroanilino)methylidene]propanedioate

C14H16N2O6 — CID 3694510

IUPACdiethyl 2-[(3-nitroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H16N2O6/c1-3-21-13(17)12(14(18)22-4-2)9-15-10-6-5-7-11(8-10)16(19)20/h5-9,15H,3-4H2,1-2H3
InChIKeyVNKXJOYRWHAQGB-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.02
Rot. Bonds7

About diethyl 2-[(3-nitroanilino)methylidene]propanedioate

diethyl 2-[(3-nitroanilino)methylidene]propanedioate (PubChem CID 3694510) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is diethyl 2-[(3-nitroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-nitroanilino)methylidene]propanedioate
PubChem CID3694510
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namediethyl 2-[(3-nitroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H16N2O6/c1-3-21-13(17)12(14(18)22-4-2)9-15-10-6-5-7-11(8-10)16(19)20/h5-9,15H,3-4H2,1-2H3
InChIKeyVNKXJOYRWHAQGB-UHFFFAOYSA-N
XLogP2.02
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-nitroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-nitroanilino)methylidene]propanedioate (CID 3694510) is diethyl 2-[(3-nitroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-nitroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-nitroanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccc([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-nitroanilino)methylidene]propanedioate?
The InChIKey is VNKXJOYRWHAQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-3-21-13(17)12(14(18)22-4-2)9-15-10-6-5-7-11(8-10)16(19)20/h5-9,15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3-nitroanilino)methylidene]propanedioate?
diethyl 2-[(3-nitroanilino)methylidene]propanedioate has a molecular weight of 308.29 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-nitroanilino)methylidene]propanedioate is sourced from PubChem (CID 3694510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).