2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol

C20H13Br2Cl2NO5 — CID 13064203

IUPAC2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Cc2cc(Cl)cc(Br)c2O)c(O)c(Cc2cc(Cl)cc(Br)c2O)c1
InChIInChI=1S/C20H13Br2Cl2NO5/c21-16-7-13(23)3-9(19(16)27)1-11-5-15(25(29)30)6-12(18(11)26)2-10-4-14(24)8-17(22)20(10)28/h3-8,26-28H,1-2H2
InChIKeyHZEZGDMCYJRHEN-UHFFFAOYSA-N
MW578.04 g/mol
LogP6.72
Rot. Bonds5

About 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol

2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol (PubChem CID 13064203) has the molecular formula C20H13Br2Cl2NO5 and a molecular weight of 578.04 g/mol. Its IUPAC name is 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
PubChem CID13064203
Molecular FormulaC20H13Br2Cl2NO5
Molecular Weight578.04 g/mol
Exact Mass574.85
IUPAC Name2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Cc2cc(Cl)cc(Br)c2O)c(O)c(Cc2cc(Cl)cc(Br)c2O)c1
InChIInChI=1S/C20H13Br2Cl2NO5/c21-16-7-13(23)3-9(19(16)27)1-11-5-15(25(29)30)6-12(18(11)26)2-10-4-14(24)8-17(22)20(10)28/h3-8,26-28H,1-2H2
InChIKeyHZEZGDMCYJRHEN-UHFFFAOYSA-N
XLogP6.72
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.04
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol
CID 13064199
2-(3-aminopropyl)-6-bromo-4-nitrophenol
CID 170867456
4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol
CID 131976588
4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
2-bromo-4-chloro-6-(2-hydroxyethyl)phenol
CID 25225387
2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol
CID 12800505
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
CID 12800487
(2-bromo-3-chloro-5-nitrophenyl)methanamine
CID 171013968
2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
CID 170862554
2,6-dibutyl-4-nitrophenol
CID 54366619
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol
CID 163603073

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol?
The IUPAC name of 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol (CID 13064203) is 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol.
What is the SMILES notation for 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol?
The canonical SMILES for 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol is O=[N+]([O-])c1cc(Cc2cc(Cl)cc(Br)c2O)c(O)c(Cc2cc(Cl)cc(Br)c2O)c1.
What is the InChIKey of 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol?
The InChIKey is HZEZGDMCYJRHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2Cl2NO5/c21-16-7-13(23)3-9(19(16)27)1-11-5-15(25(29)30)6-12(18(11)26)2-10-4-14(24)8-17(22)20(10)28/h3-8,26-28H,1-2H2.
What are the key properties of 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol?
2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol has a molecular weight of 578.04 g/mol, XLogP of 6.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol is sourced from PubChem (CID 13064203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).