2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

C16H12Br2N3O6- — CID 6109313

IUPAC2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H13Br2N3O6/c1-26-14-6-10(17)5-12(18)16(14)27-8-15(23)20-19-7-9-4-11(21(24)25)2-3-13(9)22/h2-7,22H,8H2,1H3,(H,20,23)/p-1/b19-7-
InChIKeyNEMBSITYMSRGKC-GXHLCREISA-M
MW502.10 g/mol
LogP2.73
Rot. Bonds7

About 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 6109313) has the molecular formula C16H12Br2N3O6- and a molecular weight of 502.10 g/mol. Its IUPAC name is 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID6109313
Molecular FormulaC16H12Br2N3O6-
Molecular Weight502.10 g/mol
Exact Mass499.91
IUPAC Name2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H13Br2N3O6/c1-26-14-6-10(17)5-12(18)16(14)27-8-15(23)20-19-7-9-4-11(21(24)25)2-3-13(9)22/h2-7,22H,8H2,1H3,(H,20,23)/p-1/b19-7-
InChIKeyNEMBSITYMSRGKC-GXHLCREISA-M
XLogP2.73
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.10
LogP ≤ 52.73
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212
N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479546
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749314
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3388100
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5089183
N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479543
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
CID 6998834
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 136720690
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(3-iodophenyl)methylideneamino]acetamide
CID 4027319

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (CID 6109313) is 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is COc1cc(Br)cc(Br)c1OCC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is NEMBSITYMSRGKC-GXHLCREISA-M. The full InChI is InChI=1S/C16H13Br2N3O6/c1-26-14-6-10(17)5-12(18)16(14)27-8-15(23)20-19-7-9-4-11(21(24)25)2-3-13(9)22/h2-7,22H,8H2,1H3,(H,20,23)/p-1/b19-7-.
What are the key properties of 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 502.10 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 6109313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).