(2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid

C7H5NO7 — CID 90658104

IUPAC(2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid
SMILESO=C(O)/C=C/C(=C/C(=O)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/b2-1+,4-3-
InChIKeyWQSLVSOAROUIFS-XLFBNKDWSA-N
MW215.12 g/mol
LogP-0.56
Rot. Bonds5

About (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid

(2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid (PubChem CID 90658104) has the molecular formula C7H5NO7 and a molecular weight of 215.12 g/mol. Its IUPAC name is (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid
PubChem CID90658104
Molecular FormulaC7H5NO7
Molecular Weight215.12 g/mol
Exact Mass215.01
IUPAC Name(2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid
SMILESO=C(O)/C=C/C(=C/C(=O)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/b2-1+,4-3-
InChIKeyWQSLVSOAROUIFS-XLFBNKDWSA-N
XLogP-0.56
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid?
The IUPAC name of (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid (CID 90658104) is (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid.
What is the SMILES notation for (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid?
The canonical SMILES for (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid is O=C(O)/C=C/C(=C/C(=O)C(=O)O)[N+](=O)[O-].
What is the InChIKey of (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid?
The InChIKey is WQSLVSOAROUIFS-XLFBNKDWSA-N. The full InChI is InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/b2-1+,4-3-.
What are the key properties of (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid?
(2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid has a molecular weight of 215.12 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-nitro-6-oxohepta-2,4-dienedioic acid is sourced from PubChem (CID 90658104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).