[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate

C13H13NO4 — CID 44514622

IUPAC[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
SMILESC/C=C/C=C/COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO4/c1-2-3-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16)17/h2-9H,10H2,1H3/b3-2+,5-4+
InChIKeyFNWZHITUCUSKEO-MQQKCMAXSA-N
MW247.25 g/mol
LogP2.88
Rot. Bonds5

About [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate

[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate (PubChem CID 44514622) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
PubChem CID44514622
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
SMILESC/C=C/C=C/COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO4/c1-2-3-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16)17/h2-9H,10H2,1H3/b3-2+,5-4+
InChIKeyFNWZHITUCUSKEO-MQQKCMAXSA-N
XLogP2.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

acetyloxymethyl 4-nitrobenzoate
CID 141015778
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
2-oxobutyl 4-nitrobenzoate
CID 121296257
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
[(E)-pent-1-enyl] 4-nitrobenzoate
CID 142791042
2-cyanoethyl 4-nitrobenzoate
CID 71397538
[(E)-but-2-enyl] benzoate
CID 5352600
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate?
The IUPAC name of [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate (CID 44514622) is [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate is C/C=C/C=C/COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate?
The InChIKey is FNWZHITUCUSKEO-MQQKCMAXSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-3-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16)17/h2-9H,10H2,1H3/b3-2+,5-4+.
What are the key properties of [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate?
[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate has a molecular weight of 247.25 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate is sourced from PubChem (CID 44514622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).