[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C22H16BrN3O6 — CID 5129219

IUPAC[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(COc1ccccc1[N+](=O)[O-])NN=Cc1cccc(OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C22H16BrN3O6/c23-18-9-2-1-8-17(18)22(28)32-16-7-5-6-15(12-16)13-24-25-21(27)14-31-20-11-4-3-10-19(20)26(29)30/h1-13H,14H2,(H,25,27)
InChIKeyJZCFUNSIQBCPDW-UHFFFAOYSA-N
MW498.29 g/mol
LogP4.11
Rot. Bonds8

About [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 5129219) has the molecular formula C22H16BrN3O6 and a molecular weight of 498.29 g/mol. Its IUPAC name is [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID5129219
Molecular FormulaC22H16BrN3O6
Molecular Weight498.29 g/mol
Exact Mass497.02
IUPAC Name[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(COc1ccccc1[N+](=O)[O-])NN=Cc1cccc(OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C22H16BrN3O6/c23-18-9-2-1-8-17(18)22(28)32-16-7-5-6-15(12-16)13-24-25-21(27)14-31-20-11-4-3-10-19(20)26(29)30/h1-13H,14H2,(H,25,27)
InChIKeyJZCFUNSIQBCPDW-UHFFFAOYSA-N
XLogP4.11
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.29
LogP ≤ 54.11
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

N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 1246979
[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 1165546
[2-methoxy-4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5446905
[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3404303
[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951683
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9317033
[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3877662
2-(2-nitrophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5457712
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1138089

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 5129219) is [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is O=C(COc1ccccc1[N+](=O)[O-])NN=Cc1cccc(OC(=O)c2ccccc2Br)c1.
What is the InChIKey of [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is JZCFUNSIQBCPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O6/c23-18-9-2-1-8-17(18)22(28)32-16-7-5-6-15(12-16)13-24-25-21(27)14-31-20-11-4-3-10-19(20)26(29)30/h1-13H,14H2,(H,25,27).
What are the key properties of [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 498.29 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 5129219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).