ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate

C12H15BrN4O3 — CID 168590773

IUPACethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=NN=C(N)N
InChIInChI=1S/C12H15BrN4O3/c1-2-19-11(18)7-20-10-4-3-9(13)5-8(10)6-16-17-12(14)15/h3-6H,2,7H2,1H3,(H4,14,15,17)
InChIKeyUGDPKBKLSFHMRA-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.00
Rot. Bonds6

About ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate

ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate (PubChem CID 168590773) has the molecular formula C12H15BrN4O3 and a molecular weight of 343.18 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
PubChem CID168590773
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Nameethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=NN=C(N)N
InChIInChI=1S/C12H15BrN4O3/c1-2-19-11(18)7-20-10-4-3-9(13)5-8(10)6-16-17-12(14)15/h3-6H,2,7H2,1H3,(H4,14,15,17)
InChIKeyUGDPKBKLSFHMRA-UHFFFAOYSA-N
XLogP1.00
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.00
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'}

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Related Compounds

ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980
2-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate
CID 4607494
2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
CID 168592171
ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4690505
2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine
CID 168590749
ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 71670101
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 76872439
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
ethyl 2-[2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenoxy]acetate
CID 139087208
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 1003027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate (CID 168590773) is ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C=NN=C(N)N.
What is the InChIKey of ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is UGDPKBKLSFHMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3/c1-2-19-11(18)7-20-10-4-3-9(13)5-8(10)6-16-17-12(14)15/h3-6H,2,7H2,1H3,(H4,14,15,17).
What are the key properties of ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 343.18 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 168590773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).