[2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate

C18H14Br3N3O7 — CID 5333546

IUPAC[2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H14Br3N3O7/c1-9(25)31-14-4-3-10(16(24(27)28)18(14)29-2)7-22-23-15(26)8-30-17-12(20)5-11(19)6-13(17)21/h3-7H,8H2,1-2H3,(H,23,26)/b22-7+
InChIKeyNRTXTLOPROUOKL-QPJQQBGISA-N
MW624.04 g/mol
LogP4.35
Rot. Bonds8

About [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate

[2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 5333546) has the molecular formula C18H14Br3N3O7 and a molecular weight of 624.04 g/mol. Its IUPAC name is [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID5333546
Molecular FormulaC18H14Br3N3O7
Molecular Weight624.04 g/mol
Exact Mass620.84
IUPAC Name[2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H14Br3N3O7/c1-9(25)31-14-4-3-10(16(24(27)28)18(14)29-2)7-22-23-15(26)8-30-17-12(20)5-11(19)6-13(17)21/h3-7H,8H2,1-2H3,(H,23,26)/b22-7+
InChIKeyNRTXTLOPROUOKL-QPJQQBGISA-N
XLogP4.35
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.04
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate (CID 5333546) is [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate is COc1c(OC(C)=O)ccc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)c1[N+](=O)[O-].
What is the InChIKey of [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is NRTXTLOPROUOKL-QPJQQBGISA-N. The full InChI is InChI=1S/C18H14Br3N3O7/c1-9(25)31-14-4-3-10(16(24(27)28)18(14)29-2)7-22-23-15(26)8-30-17-12(20)5-11(19)6-13(17)21/h3-7H,8H2,1-2H3,(H,23,26)/b22-7+.
What are the key properties of [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
[2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 624.04 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-nitro-4-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 5333546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).