2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid

C10H10BrClN4O3 — CID 168592587

IUPAC2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid
SMILESNC(N)=NN=Cc1cc(Cl)cc(Br)c1OCC(=O)O
InChIInChI=1S/C10H10BrClN4O3/c11-7-2-6(12)1-5(3-15-16-10(13)14)9(7)19-4-8(17)18/h1-3H,4H2,(H,17,18)(H4,13,14,16)
InChIKeySPYYOELHIVECAI-UHFFFAOYSA-N
MW349.57 g/mol
LogP1.17
Rot. Bonds5

About 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid

2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid (PubChem CID 168592587) has the molecular formula C10H10BrClN4O3 and a molecular weight of 349.57 g/mol. Its IUPAC name is 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid
PubChem CID168592587
Molecular FormulaC10H10BrClN4O3
Molecular Weight349.57 g/mol
Exact Mass347.96
IUPAC Name2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid
SMILESNC(N)=NN=Cc1cc(Cl)cc(Br)c1OCC(=O)O
InChIInChI=1S/C10H10BrClN4O3/c11-7-2-6(12)1-5(3-15-16-10(13)14)9(7)19-4-8(17)18/h1-3H,4H2,(H,17,18)(H4,13,14,16)
InChIKeySPYYOELHIVECAI-UHFFFAOYSA-N
XLogP1.17
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.57
LogP ≤ 51.17
H-Bond Donors ≤ 53
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

2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168592991
2-(2-bromo-4,6-dichlorophenoxy)acetamide
CID 17096616
acetic acid;2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]guanidine
CID 87175720
2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid
CID 126330064
2-[(4-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168591189
[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate
CID 168592087
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
CID 136720696
2-(2,6-dibromo-4-cyanophenoxy)acetic acid
CID 18317846
2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]acetic acid
CID 136811178
2-(2-amino-6-bromo-4-chlorophenoxy)-N,N-dimethylacetamide
CID 43379208
2-[(3,5-dichlorophenyl)methylideneamino]guanidine
CID 66842284

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid (CID 168592587) is 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid is NC(N)=NN=Cc1cc(Cl)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid?
The InChIKey is SPYYOELHIVECAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN4O3/c11-7-2-6(12)1-5(3-15-16-10(13)14)9(7)19-4-8(17)18/h1-3H,4H2,(H,17,18)(H4,13,14,16).
What are the key properties of 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid?
2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid has a molecular weight of 349.57 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 168592587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).