1-ethoxy-2,4-dinitrobenzene

C8H8N2O5 — CID 11887

IUPAC1-ethoxy-2,4-dinitrobenzene
SMILESCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3
InChIKeyYSOKMOXAGMIZFZ-UHFFFAOYSA-N
MW212.16 g/mol
LogP1.90
Rot. Bonds4

About 1-ethoxy-2,4-dinitrobenzene

1-ethoxy-2,4-dinitrobenzene (PubChem CID 11887) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 1-ethoxy-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-ethoxy-2,4-dinitrobenzene
PubChem CID11887
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name1-ethoxy-2,4-dinitrobenzene
SMILESCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3
InChIKeyYSOKMOXAGMIZFZ-UHFFFAOYSA-N
XLogP1.90
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 51.90
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'}

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Related Compounds

2-Nitroanisole
CID 7048
2,4-Dinitroanisole
CID 8385
4-Nitroanisole
CID 7485
2-((4-Nitrophenoxy)methyl)oxirane
CID 21327
4-Nitrophenetol
CID 7495
2,4,6-Trinitroanisole
CID 11817
2-Methoxy-5-nitroaniline
CID 7447
1-Nitro-4-phenoxybenzene
CID 12110
3'-Nitro-p-acetophenetidide
CID 15685
2-Nitrophenyl phenyl ether
CID 16661
5-Nitro-2-propoxyaniline
CID 11118
1,1'-Oxybis(4-nitrobenzene)
CID 7568

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,4-dinitrobenzene?
The IUPAC name of 1-ethoxy-2,4-dinitrobenzene (CID 11887) is 1-ethoxy-2,4-dinitrobenzene.
What is the SMILES notation for 1-ethoxy-2,4-dinitrobenzene?
The canonical SMILES for 1-ethoxy-2,4-dinitrobenzene is CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-ethoxy-2,4-dinitrobenzene?
The InChIKey is YSOKMOXAGMIZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3.
What are the key properties of 1-ethoxy-2,4-dinitrobenzene?
1-ethoxy-2,4-dinitrobenzene has a molecular weight of 212.16 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,4-dinitrobenzene is sourced from PubChem (CID 11887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).