1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene

C16H18N2O5 — CID 145367241

IUPAC1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene
SMILESC=C/C(=C\C=C/C)C(CC)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5/c1-4-7-8-12(5-2)15(6-3)23-16-10-9-13(17(19)20)11-14(16)18(21)22/h4-5,7-11,15H,2,6H2,1,3H3/b7-4-,12-8+
InChIKeyHHTGLFZZWSSPRR-OTIJGBKASA-N
MW318.33 g/mol
LogP4.35
Rot. Bonds8

About 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene

1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene (PubChem CID 145367241) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene
PubChem CID145367241
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene
SMILESC=C/C(=C\C=C/C)C(CC)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5/c1-4-7-8-12(5-2)15(6-3)23-16-10-9-13(17(19)20)11-14(16)18(21)22/h4-5,7-11,15H,2,6H2,1,3H3/b7-4-,12-8+
InChIKeyHHTGLFZZWSSPRR-OTIJGBKASA-N
XLogP4.35
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.35
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

1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene
CID 169253491
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613
2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
(2,4-dinitrophenyl) pentanoate
CID 71404931
S-prop-2-enyl N-(2,4-dinitrophenoxy)-N-methylcarbamothioate
CID 138968074
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
2-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318

Frequently Asked Questions

What is the IUPAC name of 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene?
The IUPAC name of 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene (CID 145367241) is 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene?
The canonical SMILES for 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene is C=C/C(=C\C=C/C)C(CC)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene?
The InChIKey is HHTGLFZZWSSPRR-OTIJGBKASA-N. The full InChI is InChI=1S/C16H18N2O5/c1-4-7-8-12(5-2)15(6-3)23-16-10-9-13(17(19)20)11-14(16)18(21)22/h4-5,7-11,15H,2,6H2,1,3H3/b7-4-,12-8+.
What are the key properties of 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene?
1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene has a molecular weight of 318.33 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene is sourced from PubChem (CID 145367241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).