[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol

C13H8Br2N2O6 — CID 126116017

IUPAC[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(Oc2c(Br)cc(CO)cc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8Br2N2O6/c14-9-3-7(6-18)4-10(15)13(9)23-12-2-1-8(16(19)20)5-11(12)17(21)22/h1-5,18H,6H2
InChIKeyJJJWDAWNDCCRFH-UHFFFAOYSA-N
MW448.02 g/mol
LogP4.31
Rot. Bonds5

About [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol

[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol (PubChem CID 126116017) has the molecular formula C13H8Br2N2O6 and a molecular weight of 448.02 g/mol. Its IUPAC name is [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol.

Molecular Properties

Compound Name[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol
PubChem CID126116017
Molecular FormulaC13H8Br2N2O6
Molecular Weight448.02 g/mol
Exact Mass445.87
IUPAC Name[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(Oc2c(Br)cc(CO)cc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8Br2N2O6/c14-9-3-7(6-18)4-10(15)13(9)23-12-2-1-8(16(19)20)5-11(12)17(21)22/h1-5,18H,6H2
InChIKeyJJJWDAWNDCCRFH-UHFFFAOYSA-N
XLogP4.31
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.02
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol
CID 126128858
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
CID 124671284
[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol
CID 126117483
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
[2-(2,6-dibromo-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 62097810
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine
CID 126219225
(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 624014
(Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126099083
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol?
The IUPAC name of [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol (CID 126116017) is [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol.
What is the SMILES notation for [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol?
The canonical SMILES for [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol is O=[N+]([O-])c1ccc(Oc2c(Br)cc(CO)cc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol?
The InChIKey is JJJWDAWNDCCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2O6/c14-9-3-7(6-18)4-10(15)13(9)23-12-2-1-8(16(19)20)5-11(12)17(21)22/h1-5,18H,6H2.
What are the key properties of [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol?
[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol has a molecular weight of 448.02 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol is sourced from PubChem (CID 126116017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).