1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene

C14H10N4O10 — CID 154083486

IUPAC1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
SMILESCC(Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-])Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O10/c1-8(27-11-6-2-4-9(15(19)20)13(11)17(23)24)28-12-7-3-5-10(16(21)22)14(12)18(25)26/h2-8H,1H3
InChIKeyCBSCOKJVHQZELD-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.12
Rot. Bonds8

About 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene

1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene (PubChem CID 154083486) has the molecular formula C14H10N4O10 and a molecular weight of 394.25 g/mol. Its IUPAC name is 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene.

Molecular Properties

Compound Name1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
PubChem CID154083486
Molecular FormulaC14H10N4O10
Molecular Weight394.25 g/mol
Exact Mass394.04
IUPAC Name1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
SMILESCC(Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-])Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O10/c1-8(27-11-6-2-4-9(15(19)20)13(11)17(23)24)28-12-7-3-5-10(16(21)22)14(12)18(25)26/h2-8H,1H3
InChIKeyCBSCOKJVHQZELD-UHFFFAOYSA-N
XLogP3.12
TPSA191.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroperoxy-2,3-dinitrobenzene
CID 174901589
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
1-fluoro-2-nitro-3-propan-2-yloxybenzene
CID 53255569
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380
1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene
CID 87179258
hydrazine;1,2,3-trinitrobenzene
CID 174855794
2-(2-nitrophenoxy)propanenitrile
CID 60625801
(2,3-dinitrophenyl) but-2-enoate
CID 54248471
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-fluoro-2-nitro-3-(1-phenylethoxy)benzene
CID 62664890

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene?
The IUPAC name of 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene (CID 154083486) is 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene.
What is the SMILES notation for 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene?
The canonical SMILES for 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene is CC(Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-])Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene?
The InChIKey is CBSCOKJVHQZELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O10/c1-8(27-11-6-2-4-9(15(19)20)13(11)17(23)24)28-12-7-3-5-10(16(21)22)14(12)18(25)26/h2-8H,1H3.
What are the key properties of 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene?
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene has a molecular weight of 394.25 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene is sourced from PubChem (CID 154083486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).