[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C23H18BrN3O6 — CID 3404303

IUPAC[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(Br)cc1C=NNC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H18BrN3O6/c1-15-6-2-3-7-18(15)23(29)33-20-11-10-17(24)12-16(20)13-25-26-22(28)14-32-21-9-5-4-8-19(21)27(30)31/h2-13H,14H2,1H3,(H,26,28)
InChIKeyVTADCBZXINLCSQ-UHFFFAOYSA-N
MW512.32 g/mol
LogP4.41
Rot. Bonds8

About [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 3404303) has the molecular formula C23H18BrN3O6 and a molecular weight of 512.32 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID3404303
Molecular FormulaC23H18BrN3O6
Molecular Weight512.32 g/mol
Exact Mass511.04
IUPAC Name[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(Br)cc1C=NNC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H18BrN3O6/c1-15-6-2-3-7-18(15)23(29)33-20-11-10-17(24)12-16(20)13-25-26-22(28)14-32-21-9-5-4-8-19(21)27(30)31/h2-13H,14H2,1H3,(H,26,28)
InChIKeyVTADCBZXINLCSQ-UHFFFAOYSA-N
XLogP4.41
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.32
LogP ≤ 54.41
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

[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319
[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 6073966
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7027645
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 5008177

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 3404303) is [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(Br)cc1C=NNC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is VTADCBZXINLCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O6/c1-15-6-2-3-7-18(15)23(29)33-20-11-10-17(24)12-16(20)13-25-26-22(28)14-32-21-9-5-4-8-19(21)27(30)31/h2-13H,14H2,1H3,(H,26,28).
What are the key properties of [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 512.32 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 3404303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).