(4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione

C13H19NO4 — CID 13170127

IUPAC(4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione
SMILESCC(=O)C/C=C/CC(C/C=C/CC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-11(15)7-3-5-9-13(14(17)18)10-6-4-8-12(2)16/h3-6,13H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyZZBHLLFPRWNGAL-GGWOSOGESA-N
MW253.30 g/mol
LogP2.48
Rot. Bonds9

About (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione

(4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione (PubChem CID 13170127) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione.

Molecular Properties

Compound Name(4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione
PubChem CID13170127
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione
SMILESCC(=O)C/C=C/CC(C/C=C/CC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-11(15)7-3-5-9-13(14(17)18)10-6-4-8-12(2)16/h3-6,13H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyZZBHLLFPRWNGAL-GGWOSOGESA-N
XLogP2.48
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione?
The IUPAC name of (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione (CID 13170127) is (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione.
What is the SMILES notation for (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione?
The canonical SMILES for (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione is CC(=O)C/C=C/CC(C/C=C/CC(C)=O)[N+](=O)[O-].
What is the InChIKey of (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione?
The InChIKey is ZZBHLLFPRWNGAL-GGWOSOGESA-N. The full InChI is InChI=1S/C13H19NO4/c1-11(15)7-3-5-9-13(14(17)18)10-6-4-8-12(2)16/h3-6,13H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione?
(4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione has a molecular weight of 253.30 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione is sourced from PubChem (CID 13170127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).