2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene

C18H18Br2N2O5 — CID 141129744

IUPAC2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2CCCBr)c(CCCBr)c1
InChIInChI=1S/C18H18Br2N2O5/c19-9-1-3-13-11-15(21(23)24)5-7-17(13)27-18-8-6-16(22(25)26)12-14(18)4-2-10-20/h5-8,11-12H,1-4,9-10H2
InChIKeyXVRSIWJHEZSPAV-UHFFFAOYSA-N
MW502.16 g/mol
LogP5.95
Rot. Bonds10

About 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene

2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene (PubChem CID 141129744) 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)-4-nitrophenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
PubChem CID141129744
Molecular FormulaC18H18Br2N2O5
Molecular Weight502.16 g/mol
Exact Mass499.96
IUPAC Name2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2CCCBr)c(CCCBr)c1
InChIInChI=1S/C18H18Br2N2O5/c19-9-1-3-13-11-15(21(23)24)5-7-17(13)27-18-8-6-16(22(25)26)12-14(18)4-2-10-20/h5-8,11-12H,1-4,9-10H2
InChIKeyXVRSIWJHEZSPAV-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

2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one
CID 106798888
3-(5-nitro-2-phenoxyphenyl)propan-1-amine
CID 170867550
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene
CID 141129739
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene
CID 107088797
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene?
The IUPAC name of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene (CID 141129744) is 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene.
What is the SMILES notation for 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene?
The canonical SMILES for 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2CCCBr)c(CCCBr)c1.
What is the InChIKey of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene?
The InChIKey is XVRSIWJHEZSPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O5/c19-9-1-3-13-11-15(21(23)24)5-7-17(13)27-18-8-6-16(22(25)26)12-14(18)4-2-10-20/h5-8,11-12H,1-4,9-10H2.
What are the key properties of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene?
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-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)-4-nitrophenoxy]-4-nitrobenzene is sourced from PubChem (CID 141129744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).