N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide

C16H12Br2N4O9 — CID 136720690

IUPACN-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
SMILESCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCC(=O)N/N=C\c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C16H12Br2N4O9/c1-30-11-4-8(21(26)27)3-10(22(28)29)16(11)31-6-12(23)20-19-5-7-2-9(17)15(25)13(18)14(7)24/h2-5,24-25H,6H2,1H3,(H,20,23)/b19-5-
InChIKeyMPOPXOCKCAHENS-IPKBDRFQSA-N
MW564.10 g/mol
LogP2.98
Rot. Bonds8

About N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide

N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide (PubChem CID 136720690) has the molecular formula C16H12Br2N4O9 and a molecular weight of 564.10 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
PubChem CID136720690
Molecular FormulaC16H12Br2N4O9
Molecular Weight564.10 g/mol
Exact Mass561.90
IUPAC NameN-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
SMILESCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCC(=O)N/N=C\c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C16H12Br2N4O9/c1-30-11-4-8(21(26)27)3-10(22(28)29)16(11)31-6-12(23)20-19-5-7-2-9(17)15(25)13(18)14(7)24/h2-5,24-25H,6H2,1H3,(H,20,23)/b19-5-
InChIKeyMPOPXOCKCAHENS-IPKBDRFQSA-N
XLogP2.98
TPSA186.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.10
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 3340138
N-[(Z)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 136720692
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135879015
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479546
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5089183
2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6109313
2-(2-chlorophenoxy)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 4006296
2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135613874
2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 3097879

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide?
The IUPAC name of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide (CID 136720690) is N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide?
The canonical SMILES for N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide is COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCC(=O)N/N=C\c1cc(Br)c(O)c(Br)c1O.
What is the InChIKey of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide?
The InChIKey is MPOPXOCKCAHENS-IPKBDRFQSA-N. The full InChI is InChI=1S/C16H12Br2N4O9/c1-30-11-4-8(21(26)27)3-10(22(28)29)16(11)31-6-12(23)20-19-5-7-2-9(17)15(25)13(18)14(7)24/h2-5,24-25H,6H2,1H3,(H,20,23)/b19-5-.
What are the key properties of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide?
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide has a molecular weight of 564.10 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide is sourced from PubChem (CID 136720690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).