2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol

C23H19Br2N5O11 — CID 155099151

IUPAC2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2N3O6.C10H12N2O5/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23;1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h1-6,19H;4-6,13H,3H2,1-2H3/b16-6+;
InChIKeyWXIOIITWBZBHKG-FPUQOWELSA-N
MW701.24 g/mol
LogP6.87
Rot. Bonds9

About 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol

2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol (PubChem CID 155099151) has the molecular formula C23H19Br2N5O11 and a molecular weight of 701.24 g/mol. Its IUPAC name is 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol.

Molecular Properties

Compound Name2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol
PubChem CID155099151
Molecular FormulaC23H19Br2N5O11
Molecular Weight701.24 g/mol
Exact Mass698.94
IUPAC Name2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2N3O6.C10H12N2O5/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23;1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h1-6,19H;4-6,13H,3H2,1-2H3/b16-6+;
InChIKeyWXIOIITWBZBHKG-FPUQOWELSA-N
XLogP6.87
TPSA234.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.24
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol
CID 138399424
sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
CID 159722528
CID 6330405
CID 6330405
2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol
CID 57252853
2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137084935
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
[2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate
CID 173459772
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
CID 124671284
(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 624014
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525
potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
CID 174663489

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol?
The IUPAC name of 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol (CID 155099151) is 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol.
What is the SMILES notation for 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol?
The canonical SMILES for 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol?
The InChIKey is WXIOIITWBZBHKG-FPUQOWELSA-N. The full InChI is InChI=1S/C13H7Br2N3O6.C10H12N2O5/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23;1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h1-6,19H;4-6,13H,3H2,1-2H3/b16-6+;.
What are the key properties of 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol?
2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol has a molecular weight of 701.24 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol is sourced from PubChem (CID 155099151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).