1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol

C14H11Br2NO4 — CID 103588878

IUPAC1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H11Br2NO4/c1-8(18)13-6-9(15)2-3-14(13)21-12-5-10(16)4-11(7-12)17(19)20/h2-8,18H,1H3
InChIKeyVGJWJWWIKFUSBU-UHFFFAOYSA-N
MW417.05 g/mol
LogP4.97
Rot. Bonds4

About 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol

1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol (PubChem CID 103588878) has the molecular formula C14H11Br2NO4 and a molecular weight of 417.05 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol
PubChem CID103588878
Molecular FormulaC14H11Br2NO4
Molecular Weight417.05 g/mol
Exact Mass414.91
IUPAC Name1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H11Br2NO4/c1-8(18)13-6-9(15)2-3-14(13)21-12-5-10(16)4-11(7-12)17(19)20/h2-8,18H,1H3
InChIKeyVGJWJWWIKFUSBU-UHFFFAOYSA-N
XLogP4.97
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588801
1-(3-bromo-5-nitrophenoxy)-2,4-dichlorobenzene
CID 169336525
1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol
CID 82957796
1-[2-(3-nitrophenoxy)phenyl]ethanol
CID 54915432
1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103010874
4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 82970383
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanol
CID 82970527
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline
CID 80877999
2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile
CID 103588616
1-[5-bromo-2-(4-chloro-3-methylphenoxy)phenyl]ethanol
CID 82970379
(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine
CID 103588811

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol (CID 103588878) is 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol is CC(O)c1cc(Br)ccc1Oc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol?
The InChIKey is VGJWJWWIKFUSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4/c1-8(18)13-6-9(15)2-3-14(13)21-12-5-10(16)4-11(7-12)17(19)20/h2-8,18H,1H3.
What are the key properties of 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol?
1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol has a molecular weight of 417.05 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol is sourced from PubChem (CID 103588878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).