1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene

C13H12N2O5 — CID 169253491

IUPAC1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene
SMILESC=C/C=C(\C=C)COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-3-5-10(4-2)9-20-13-7-6-11(14(16)17)8-12(13)15(18)19/h3-8H,1-2,9H2/b10-5+
InChIKeyLPTDGQKWYZVDEU-BJMVGYQFSA-N
MW276.25 g/mol
LogP3.18
Rot. Bonds7

About 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene

1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene (PubChem CID 169253491) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene
PubChem CID169253491
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene
SMILESC=C/C=C(\C=C)COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-3-5-10(4-2)9-20-13-7-6-11(14(16)17)8-12(13)15(18)19/h3-8H,1-2,9H2/b10-5+
InChIKeyLPTDGQKWYZVDEU-BJMVGYQFSA-N
XLogP3.18
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
N-(2-cyanophenyl)-2-(2,4-dinitrophenoxy)acetamide
CID 17359267
2-(2,4-dinitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 17359083
cyclohexyl 2-(2,4-dinitrophenoxy)acetate
CID 23889686
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene
CID 90487099
1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene
CID 145367241
N-(3,5-dichloro-4-hydroxyphenyl)-2-(2,4-dinitrophenoxy)acetamide
CID 17359401
4-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methoxybenzaldehyde
CID 142940624
dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 17358902

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene?
The IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene (CID 169253491) is 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene?
The canonical SMILES for 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene is C=C/C=C(\C=C)COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene?
The InChIKey is LPTDGQKWYZVDEU-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-3-5-10(4-2)9-20-13-7-6-11(14(16)17)8-12(13)15(18)19/h3-8H,1-2,9H2/b10-5+.
What are the key properties of 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene?
1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene has a molecular weight of 276.25 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene is sourced from PubChem (CID 169253491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).