1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene

C16H14Cl2N2O5 — CID 121005161

IUPAC1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(Cl)COCC(Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14Cl2N2O5/c17-15(11-1-5-13(6-2-11)19(21)22)9-25-10-16(18)12-3-7-14(8-4-12)20(23)24/h1-8,15-16H,9-10H2
InChIKeyBANRMVIKDIXVOI-UHFFFAOYSA-N
MW385.20 g/mol
LogP4.78
Rot. Bonds8

About 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene

1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene (PubChem CID 121005161) has the molecular formula C16H14Cl2N2O5 and a molecular weight of 385.20 g/mol. Its IUPAC name is 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
PubChem CID121005161
Molecular FormulaC16H14Cl2N2O5
Molecular Weight385.20 g/mol
Exact Mass384.03
IUPAC Name1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(Cl)COCC(Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14Cl2N2O5/c17-15(11-1-5-13(6-2-11)19(21)22)9-25-10-16(18)12-3-7-14(8-4-12)20(23)24/h1-8,15-16H,9-10H2
InChIKeyBANRMVIKDIXVOI-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
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

5-chloro-5-(4-nitrophenyl)pentanal
CID 87958731
1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium
CID 173376937
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
[2-nitro-2-(4-nitrophenyl)ethyl] nitrate
CID 10611142
aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene
CID 67945283
[chloro-(4-nitrophenyl)methyl] formate
CID 141219396
trichloro-[2-[3-chloro-3-(4-nitrophenyl)propanoyl]hydrazinyl]phosphanium
CID 56982518
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
CID 135032476
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
CID 59711141
CID 59711141

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene?
The IUPAC name of 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene (CID 121005161) is 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene?
The canonical SMILES for 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(C(Cl)COCC(Cl)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene?
The InChIKey is BANRMVIKDIXVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5/c17-15(11-1-5-13(6-2-11)19(21)22)9-25-10-16(18)12-3-7-14(8-4-12)20(23)24/h1-8,15-16H,9-10H2.
What are the key properties of 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene?
1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene has a molecular weight of 385.20 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene is sourced from PubChem (CID 121005161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).