1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene

C14H12BrNO4 — CID 86684782

IUPAC1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
SMILESO=[N+]([O-])c1ccc(Br)c(OCCOc2ccccc2)c1
InChIInChI=1S/C14H12BrNO4/c15-13-7-6-11(16(17)18)10-14(13)20-9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyYZTOCGIUGOIYLP-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.82
Rot. Bonds6

About 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene

1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene (PubChem CID 86684782) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
PubChem CID86684782
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
SMILESO=[N+]([O-])c1ccc(Br)c(OCCOc2ccccc2)c1
InChIInChI=1S/C14H12BrNO4/c15-13-7-6-11(16(17)18)10-14(13)20-9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyYZTOCGIUGOIYLP-UHFFFAOYSA-N
XLogP3.82
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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CID 18980113
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CID 102975174
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
CID 103185215
4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide
CID 103013076
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CID 25235955
3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol
CID 103013220
(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
CID 103013042
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene?
The IUPAC name of 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene (CID 86684782) is 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene.
What is the SMILES notation for 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene?
The canonical SMILES for 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene is O=[N+]([O-])c1ccc(Br)c(OCCOc2ccccc2)c1.
What is the InChIKey of 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene?
The InChIKey is YZTOCGIUGOIYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-13-7-6-11(16(17)18)10-14(13)20-9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2.
What are the key properties of 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene?
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene has a molecular weight of 338.16 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene is sourced from PubChem (CID 86684782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).