2-ethoxy-4,6-dinitrobenzene-1,3-diol

C8H8N2O7 — CID 139703790

IUPAC2-ethoxy-4,6-dinitrobenzene-1,3-diol
SMILESCCOc1c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O7/c1-2-17-8-6(11)4(9(13)14)3-5(7(8)12)10(15)16/h3,11-12H,2H2,1H3
InChIKeyRWFLMXVGIHQFDM-UHFFFAOYSA-N
MW244.16 g/mol
LogP1.31
Rot. Bonds4

About 2-ethoxy-4,6-dinitrobenzene-1,3-diol

2-ethoxy-4,6-dinitrobenzene-1,3-diol (PubChem CID 139703790) has the molecular formula C8H8N2O7 and a molecular weight of 244.16 g/mol. Its IUPAC name is 2-ethoxy-4,6-dinitrobenzene-1,3-diol.

Molecular Properties

Compound Name2-ethoxy-4,6-dinitrobenzene-1,3-diol
PubChem CID139703790
Molecular FormulaC8H8N2O7
Molecular Weight244.16 g/mol
Exact Mass244.03
IUPAC Name2-ethoxy-4,6-dinitrobenzene-1,3-diol
SMILESCCOc1c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O7/c1-2-17-8-6(11)4(9(13)14)3-5(7(8)12)10(15)16/h3,11-12H,2H2,1H3
InChIKeyRWFLMXVGIHQFDM-UHFFFAOYSA-N
XLogP1.31
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2,3-diethoxy-4,6-dinitrophenol
CID 156633172
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
(2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium
CID 172785171
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
4-(2-aminopropyl)-2-ethoxy-6-nitrophenol
CID 170864581
1-(4-ethoxy-3-fluoro-5-nitrophenyl)ethanone
CID 171013298
5-bromo-1-chloro-2-ethoxy-3-nitrobenzene
CID 70699765
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4,6-dinitrobenzene-1,3-diol?
The IUPAC name of 2-ethoxy-4,6-dinitrobenzene-1,3-diol (CID 139703790) is 2-ethoxy-4,6-dinitrobenzene-1,3-diol.
What is the SMILES notation for 2-ethoxy-4,6-dinitrobenzene-1,3-diol?
The canonical SMILES for 2-ethoxy-4,6-dinitrobenzene-1,3-diol is CCOc1c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-ethoxy-4,6-dinitrobenzene-1,3-diol?
The InChIKey is RWFLMXVGIHQFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O7/c1-2-17-8-6(11)4(9(13)14)3-5(7(8)12)10(15)16/h3,11-12H,2H2,1H3.
What are the key properties of 2-ethoxy-4,6-dinitrobenzene-1,3-diol?
2-ethoxy-4,6-dinitrobenzene-1,3-diol has a molecular weight of 244.16 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4,6-dinitrobenzene-1,3-diol is sourced from PubChem (CID 139703790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).