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

C10H11BrN4O2 — CID 168591204

IUPACmethyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate
SMILESCOC(=O)c1c(Br)cccc1C=NN=C(N)N
InChIInChI=1S/C10H11BrN4O2/c1-17-9(16)8-6(3-2-4-7(8)11)5-14-15-10(12)13/h2-5H,1H3,(H4,12,13,15)
InChIKeyAEQNKYJJICKAQE-UHFFFAOYSA-N
MW299.13 g/mol
LogP0.84
Rot. Bonds3

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

methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate (PubChem CID 168591204) has the molecular formula C10H11BrN4O2 and a molecular weight of 299.13 g/mol. Its IUPAC name is methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate
PubChem CID168591204
Molecular FormulaC10H11BrN4O2
Molecular Weight299.13 g/mol
Exact Mass298.01
IUPAC Namemethyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate
SMILESCOC(=O)c1c(Br)cccc1C=NN=C(N)N
InChIInChI=1S/C10H11BrN4O2/c1-17-9(16)8-6(3-2-4-7(8)11)5-14-15-10(12)13/h2-5H,1H3,(H4,12,13,15)
InChIKeyAEQNKYJJICKAQE-UHFFFAOYSA-N
XLogP0.84
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate
CID 172927227
2-[(8-methoxynaphthalen-1-yl)methylideneamino]guanidine
CID 168591904
methyl 2-bromo-6-formamidobenzoate
CID 177168055
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
2-[(diaminomethylidenehydrazinylidene)methyl]-N,N-dimethylbenzamide
CID 168591849
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 2-bromo-6-(2-chloropropanoyl)benzoate
CID 134648658
2-[[2-(4-bromophenoxy)phenyl]methylideneamino]guanidine
CID 168591768
2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]guanidine
CID 168590552

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate?
The IUPAC name of methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate (CID 168591204) is methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate.
What is the SMILES notation for methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate?
The canonical SMILES for methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate is COC(=O)c1c(Br)cccc1C=NN=C(N)N.
What is the InChIKey of methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate?
The InChIKey is AEQNKYJJICKAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2/c1-17-9(16)8-6(3-2-4-7(8)11)5-14-15-10(12)13/h2-5H,1H3,(H4,12,13,15).
What are the key properties of methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate?
methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate has a molecular weight of 299.13 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-[(diaminomethylidenehydrazinylidene)methyl]benzoate is sourced from PubChem (CID 168591204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).