[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate

C9H11NO4 — CID 176952303

IUPAC[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate
SMILESC=C/C(=C\C=C(/C)OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C9H11NO4/c1-4-9(10(12)13)6-5-7(2)14-8(3)11/h4-6H,1H2,2-3H3/b7-5+,9-6+
InChIKeyXPUVZDWCWMTBJW-PDTNFJSOSA-N
MW197.19 g/mol
LogP1.80
Rot. Bonds4

About [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate

[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate (PubChem CID 176952303) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate.

Molecular Properties

Compound Name[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate
PubChem CID176952303
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate
SMILESC=C/C(=C\C=C(/C)OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C9H11NO4/c1-4-9(10(12)13)6-5-7(2)14-8(3)11/h4-6H,1H2,2-3H3/b7-5+,9-6+
InChIKeyXPUVZDWCWMTBJW-PDTNFJSOSA-N
XLogP1.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Related Compounds

ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene
CID 142087895
(2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one
CID 143293516
5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane
CID 143480765
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
acetyl prop-2-enoate;ethene
CID 157340658
buta-1,3-dien-2-yl acetate
CID 13155985
methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
CID 146201046
2-nitrobuta-1,3-diene
CID 12591973
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
(Z)-2-(1-nitroethenoxy)but-2-ene
CID 88571009
1-prop-2-enoxyprop-1-en-2-yl acetate
CID 56983974
2-nitroprop-2-enyl acetate
CID 12651545

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate?
The IUPAC name of [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate (CID 176952303) is [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate.
What is the SMILES notation for [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate?
The canonical SMILES for [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate is C=C/C(=C\C=C(/C)OC(C)=O)[N+](=O)[O-].
What is the InChIKey of [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate?
The InChIKey is XPUVZDWCWMTBJW-PDTNFJSOSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-9(10(12)13)6-5-7(2)14-8(3)11/h4-6H,1H2,2-3H3/b7-5+,9-6+.
What are the key properties of [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate?
[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate has a molecular weight of 197.19 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate is sourced from PubChem (CID 176952303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).