1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol

C22H29BrN2O6 — CID 88597380

IUPAC1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(CCO)cc1.O=[N+]([O-])c1ccc(CCOCCCCCCBr)cc1
InChIInChI=1S/C14H20BrNO3.C8H9NO3/c15-10-3-1-2-4-11-19-12-9-13-5-7-14(8-6-13)16(17)18;10-6-5-7-1-3-8(4-2-7)9(11)12/h5-8H,1-4,9-12H2;1-4,10H,5-6H2
InChIKeyWUIBABJPIDXFOP-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.24
Rot. Bonds13

About 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol

1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol (PubChem CID 88597380) has the molecular formula C22H29BrN2O6 and a molecular weight of 497.39 g/mol. Its IUPAC name is 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol
PubChem CID88597380
Molecular FormulaC22H29BrN2O6
Molecular Weight497.39 g/mol
Exact Mass496.12
IUPAC Name1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(CCO)cc1.O=[N+]([O-])c1ccc(CCOCCCCCCBr)cc1
InChIInChI=1S/C14H20BrNO3.C8H9NO3/c15-10-3-1-2-4-11-19-12-9-13-5-7-14(8-6-13)16(17)18;10-6-5-7-1-3-8(4-2-7)9(11)12/h5-8H,1-4,9-12H2;1-4,10H,5-6H2
InChIKeyWUIBABJPIDXFOP-UHFFFAOYSA-N
XLogP5.24
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
5-(4-nitrophenyl)pentyl acetate
CID 101451915
2-[2-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 107713105
4-nitrophenol;1-nonoxynonane
CID 69294501
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol?
The IUPAC name of 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol (CID 88597380) is 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol.
What is the SMILES notation for 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol?
The canonical SMILES for 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(CCO)cc1.O=[N+]([O-])c1ccc(CCOCCCCCCBr)cc1.
What is the InChIKey of 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol?
The InChIKey is WUIBABJPIDXFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3.C8H9NO3/c15-10-3-1-2-4-11-19-12-9-13-5-7-14(8-6-13)16(17)18;10-6-5-7-1-3-8(4-2-7)9(11)12/h5-8H,1-4,9-12H2;1-4,10H,5-6H2.
What are the key properties of 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol?
1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol has a molecular weight of 497.39 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromohexoxy)ethyl]-4-nitrobenzene;2-(4-nitrophenyl)ethanol is sourced from PubChem (CID 88597380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).