(1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one

C17H12N2O5 — CID 6436750

IUPAC(1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C\c1cccc([N+](=O)[O-])c1)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O5/c20-17(9-7-13-3-1-5-15(11-13)18(21)22)10-8-14-4-2-6-16(12-14)19(23)24/h1-12H/b9-7-,10-8+
InChIKeyZPQURSDVJWZXLQ-FKJILZIQSA-N
MW324.29 g/mol
LogP3.80
Rot. Bonds6

About (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one

(1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one (PubChem CID 6436750) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one
PubChem CID6436750
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C\c1cccc([N+](=O)[O-])c1)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O5/c20-17(9-7-13-3-1-5-15(11-13)18(21)22)10-8-14-4-2-6-16(12-14)19(23)24/h1-12H/b9-7-,10-8+
InChIKeyZPQURSDVJWZXLQ-FKJILZIQSA-N
XLogP3.80
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one (CID 6436750) is (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one is O=C(/C=C\c1cccc([N+](=O)[O-])c1)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one?
The InChIKey is ZPQURSDVJWZXLQ-FKJILZIQSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-17(9-7-13-3-1-5-15(11-13)18(21)22)10-8-14-4-2-6-16(12-14)19(23)24/h1-12H/b9-7-,10-8+.
What are the key properties of (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one?
(1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one has a molecular weight of 324.29 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 6436750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).