2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene

C18H18Br2N2O5 — CID 141129742

IUPAC2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Oc2cccc([N+](=O)[O-])c2CCCBr)c1CCCBr
InChIInChI=1S/C18H18Br2N2O5/c19-11-3-5-13-15(21(23)24)7-1-9-17(13)27-18-10-2-8-16(22(25)26)14(18)6-4-12-20/h1-2,7-10H,3-6,11-12H2
InChIKeyYVHZEDBXIVUOGZ-UHFFFAOYSA-N
MW502.16 g/mol
LogP5.95
Rot. Bonds10

About 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene

2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene (PubChem CID 141129742) has the molecular formula C18H18Br2N2O5 and a molecular weight of 502.16 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene
PubChem CID141129742
Molecular FormulaC18H18Br2N2O5
Molecular Weight502.16 g/mol
Exact Mass499.96
IUPAC Name2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Oc2cccc([N+](=O)[O-])c2CCCBr)c1CCCBr
InChIInChI=1S/C18H18Br2N2O5/c19-11-3-5-13-15(21(23)24)7-1-9-17(13)27-18-10-2-8-16(22(25)26)14(18)6-4-12-20/h1-2,7-10H,3-6,11-12H2
InChIKeyYVHZEDBXIVUOGZ-UHFFFAOYSA-N
XLogP5.95
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.16
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317
ethane;1-methyl-2-(2-nitrophenoxy)benzene
CID 90780994
butyl-(2-butyl-3-nitrophenoxy)phosphinic acid
CID 54481294
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500351
1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088451
1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 107088078
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene?
The IUPAC name of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene (CID 141129742) is 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene.
What is the SMILES notation for 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene?
The canonical SMILES for 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene is O=[N+]([O-])c1cccc(Oc2cccc([N+](=O)[O-])c2CCCBr)c1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene?
The InChIKey is YVHZEDBXIVUOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O5/c19-11-3-5-13-15(21(23)24)7-1-9-17(13)27-18-10-2-8-16(22(25)26)14(18)6-4-12-20/h1-2,7-10H,3-6,11-12H2.
What are the key properties of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene?
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene has a molecular weight of 502.16 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene is sourced from PubChem (CID 141129742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).