2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene

C18H18Br2N2O7 — CID 150088764

IUPAC2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COCc2ccc([N+](=O)[O-])cc2OCCBr)c(OCCBr)c1
InChIInChI=1S/C18H18Br2N2O7/c19-5-7-28-17-9-15(21(23)24)3-1-13(17)11-27-12-14-2-4-16(22(25)26)10-18(14)29-8-6-20/h1-4,9-10H,5-8,11-12H2
InChIKeyDSTZWUKQFPTNOF-UHFFFAOYSA-N
MW534.16 g/mol
LogP4.77
Rot. Bonds12

About 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene

2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene (PubChem CID 150088764) has the molecular formula C18H18Br2N2O7 and a molecular weight of 534.16 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene
PubChem CID150088764
Molecular FormulaC18H18Br2N2O7
Molecular Weight534.16 g/mol
Exact Mass531.95
IUPAC Name2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COCc2ccc([N+](=O)[O-])cc2OCCBr)c(OCCBr)c1
InChIInChI=1S/C18H18Br2N2O7/c19-5-7-28-17-9-15(21(23)24)3-1-13(17)11-27-12-14-2-4-16(22(25)26)10-18(14)29-8-6-20/h1-4,9-10H,5-8,11-12H2
InChIKeyDSTZWUKQFPTNOF-UHFFFAOYSA-N
XLogP4.77
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.16
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
1-[(4-methoxyphenyl)methoxymethyl]-4-nitro-2-prop-2-enoxybenzene
CID 11416222
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
[2-[2-(methylamino)ethoxy]-4-nitrophenyl]methanol
CID 176908438
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462
2-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
4-nitro-1-[(4-nitro-2-phenylphenyl)methoxymethyl]-2-phenylbenzene
CID 88772999
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene?
The IUPAC name of 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene (CID 150088764) is 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene.
What is the SMILES notation for 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene?
The canonical SMILES for 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(COCc2ccc([N+](=O)[O-])cc2OCCBr)c(OCCBr)c1.
What is the InChIKey of 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene?
The InChIKey is DSTZWUKQFPTNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O7/c19-5-7-28-17-9-15(21(23)24)3-1-13(17)11-27-12-14-2-4-16(22(25)26)10-18(14)29-8-6-20/h1-4,9-10H,5-8,11-12H2.
What are the key properties of 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene?
2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene has a molecular weight of 534.16 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene is sourced from PubChem (CID 150088764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).