2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene

C16H14Cl2N2O5 — CID 70700209

IUPAC2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2CCCl)c(CCCl)c1
InChIInChI=1S/C16H14Cl2N2O5/c17-7-5-11-9-13(19(21)22)1-3-15(11)25-16-4-2-14(20(23)24)10-12(16)6-8-18/h1-4,9-10H,5-8H2
InChIKeyQKIMUKTVCPSKKK-UHFFFAOYSA-N
MW385.20 g/mol
LogP4.86
Rot. Bonds8

About 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene

2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene (PubChem CID 70700209) has the molecular formula C16H14Cl2N2O5 and a molecular weight of 385.20 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
PubChem CID70700209
Molecular FormulaC16H14Cl2N2O5
Molecular Weight385.20 g/mol
Exact Mass384.03
IUPAC Name2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2CCCl)c(CCCl)c1
InChIInChI=1S/C16H14Cl2N2O5/c17-7-5-11-9-13(19(21)22)1-3-15(11)25-16-4-2-14(20(23)24)10-12(16)6-8-18/h1-4,9-10H,5-8H2
InChIKeyQKIMUKTVCPSKKK-UHFFFAOYSA-N
XLogP4.86
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 54.86
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-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 114847061
2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene
CID 155671511
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
3-(5-nitro-2-phenoxyphenyl)propan-1-amine
CID 170867550
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
2-(chloromethyl)-1-(3-iodophenoxy)-4-nitrobenzene
CID 43327392
[2-(3,5-dichlorophenoxy)-5-nitrophenyl]methanol
CID 43622036

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene?
The IUPAC name of 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene (CID 70700209) is 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene.
What is the SMILES notation for 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene?
The canonical SMILES for 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2CCCl)c(CCCl)c1.
What is the InChIKey of 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene?
The InChIKey is QKIMUKTVCPSKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5/c17-7-5-11-9-13(19(21)22)1-3-15(11)25-16-4-2-14(20(23)24)10-12(16)6-8-18/h1-4,9-10H,5-8H2.
What are the key properties of 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene?
2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene has a molecular weight of 385.20 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene is sourced from PubChem (CID 70700209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).