[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate

C17H17BrN4O3 — CID 168592087

IUPAC[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NN=C(N)N)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H17BrN4O3/c1-2-24-14-9-11(10-21-22-17(19)20)8-13(18)15(14)25-16(23)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H4,19,20,22)
InChIKeyAMUXRXZWUWCHHN-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.67
Rot. Bonds6

About [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate

[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate (PubChem CID 168592087) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate
PubChem CID168592087
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NN=C(N)N)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H17BrN4O3/c1-2-24-14-9-11(10-21-22-17(19)20)8-13(18)15(14)25-16(23)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H4,19,20,22)
InChIKeyAMUXRXZWUWCHHN-UHFFFAOYSA-N
XLogP2.67
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine
CID 168592088
(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
CID 4766839
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712
[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383230
2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 168591939
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate
CID 45146424
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
CID 169404014
[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 171128821
2-[2-bromo-6-ethoxy-4-[(Z)-hydroxyiminomethyl]phenoxy]acetic acid
CID 5412063
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872513

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate?
The IUPAC name of [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate (CID 168592087) is [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate.
What is the SMILES notation for [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate?
The canonical SMILES for [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate is CCOc1cc(C=NN=C(N)N)cc(Br)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate?
The InChIKey is AMUXRXZWUWCHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-2-24-14-9-11(10-21-22-17(19)20)8-13(18)15(14)25-16(23)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H4,19,20,22).
What are the key properties of [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate?
[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate has a molecular weight of 405.25 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate is sourced from PubChem (CID 168592087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).