[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C22H14Br3N3O6 — CID 2852890

IUPAC[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H14Br3N3O6/c23-15-9-18(24)21(19(25)10-15)33-12-20(29)27-26-11-13-2-1-3-17(8-13)34-22(30)14-4-6-16(7-5-14)28(31)32/h1-11H,12H2,(H,27,29)
InChIKeyXZWQAKMFYHKVOS-UHFFFAOYSA-N
MW656.08 g/mol
LogP5.63
Rot. Bonds8

About [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 2852890) has the molecular formula C22H14Br3N3O6 and a molecular weight of 656.08 g/mol. Its IUPAC name is [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID2852890
Molecular FormulaC22H14Br3N3O6
Molecular Weight656.08 g/mol
Exact Mass652.84
IUPAC Name[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H14Br3N3O6/c23-15-9-18(24)21(19(25)10-15)33-12-20(29)27-26-11-13-2-1-3-17(8-13)34-22(30)14-4-6-16(7-5-14)28(31)32/h1-11H,12H2,(H,27,29)
InChIKeyXZWQAKMFYHKVOS-UHFFFAOYSA-N
XLogP5.63
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.08
LogP ≤ 55.63
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 94842182
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586
[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6015502
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6062422
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6247206
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3823669

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 2852890) is [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is XZWQAKMFYHKVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br3N3O6/c23-15-9-18(24)21(19(25)10-15)33-12-20(29)27-26-11-13-2-1-3-17(8-13)34-22(30)14-4-6-16(7-5-14)28(31)32/h1-11H,12H2,(H,27,29).
What are the key properties of [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 656.08 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 2852890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).