(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine

C13H7Br2N3O6 — CID 124671284

IUPAC(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(Oc2c(Br)cc(/C=N\O)cc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2N3O6/c14-9-3-7(6-16-19)4-10(15)13(9)24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6-
InChIKeyYCGREBOHPCVCBU-SOFYXZRVSA-N
MW461.02 g/mol
LogP4.63
Rot. Bonds5

About (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine

(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine (PubChem CID 124671284) has the molecular formula C13H7Br2N3O6 and a molecular weight of 461.02 g/mol. Its IUPAC name is (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
PubChem CID124671284
Molecular FormulaC13H7Br2N3O6
Molecular Weight461.02 g/mol
Exact Mass458.87
IUPAC Name(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(Oc2c(Br)cc(/C=N\O)cc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2N3O6/c14-9-3-7(6-16-19)4-10(15)13(9)24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6-
InChIKeyYCGREBOHPCVCBU-SOFYXZRVSA-N
XLogP4.63
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.02
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 126091675
[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol
CID 126116017
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126339251
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217645
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126209921
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126092281
[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol
CID 126128858
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126215177
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine (CID 124671284) is (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine is O=[N+]([O-])c1ccc(Oc2c(Br)cc(/C=N\O)cc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine?
The InChIKey is YCGREBOHPCVCBU-SOFYXZRVSA-N. The full InChI is InChI=1S/C13H7Br2N3O6/c14-9-3-7(6-16-19)4-10(15)13(9)24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6-.
What are the key properties of (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine?
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine has a molecular weight of 461.02 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 124671284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).