5-(4-nitrophenyl)penta-2,4-dienal

C11H9NO3 — CID 17459

IUPAC5-(4-nitrophenyl)penta-2,4-dienal
SMILESO=CC=CC=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO3/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h1-9H
InChIKeyBKLWQDSDJBFRDF-UHFFFAOYSA-N
MW203.20 g/mol
LogP2.36
Rot. Bonds4

About 5-(4-nitrophenyl)penta-2,4-dienal

5-(4-nitrophenyl)penta-2,4-dienal (PubChem CID 17459) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 5-(4-nitrophenyl)penta-2,4-dienal.

Molecular Properties

Compound Name5-(4-nitrophenyl)penta-2,4-dienal
PubChem CID17459
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name5-(4-nitrophenyl)penta-2,4-dienal
SMILESO=CC=CC=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO3/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h1-9H
InChIKeyBKLWQDSDJBFRDF-UHFFFAOYSA-N
XLogP2.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 5-(4-nitrophenyl)penta-2,4-dienal?
The IUPAC name of 5-(4-nitrophenyl)penta-2,4-dienal (CID 17459) is 5-(4-nitrophenyl)penta-2,4-dienal.
What is the SMILES notation for 5-(4-nitrophenyl)penta-2,4-dienal?
The canonical SMILES for 5-(4-nitrophenyl)penta-2,4-dienal is O=CC=CC=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)penta-2,4-dienal?
The InChIKey is BKLWQDSDJBFRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h1-9H.
What are the key properties of 5-(4-nitrophenyl)penta-2,4-dienal?
5-(4-nitrophenyl)penta-2,4-dienal has a molecular weight of 203.20 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)penta-2,4-dienal is sourced from PubChem (CID 17459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).