2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid

C12H14BrN3O5 — CID 19578401

IUPAC2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C12H14BrN3O5/c1-2-20-9-3-7(5-15-16-12(14)19)8(13)4-10(9)21-6-11(17)18/h3-5H,2,6H2,1H3,(H,17,18)(H3,14,16,19)/b15-5+
InChIKeyFDCWMCLGDCFXKS-PJQLUOCWSA-N
MW360.16 g/mol
LogP1.31
Rot. Bonds7

About 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid

2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 19578401) has the molecular formula C12H14BrN3O5 and a molecular weight of 360.16 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
PubChem CID19578401
Molecular FormulaC12H14BrN3O5
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C12H14BrN3O5/c1-2-20-9-3-7(5-15-16-12(14)19)8(13)4-10(9)21-6-11(17)18/h3-5H,2,6H2,1H3,(H,17,18)(H3,14,16,19)/b15-5+
InChIKeyFDCWMCLGDCFXKS-PJQLUOCWSA-N
XLogP1.31
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 19617603
[(E)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]urea
CID 19617599
2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 168533283
2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126235371
2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3950319
2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168535799
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19617604
[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea
CID 19617566

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid (CID 19578401) is 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is FDCWMCLGDCFXKS-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H14BrN3O5/c1-2-20-9-3-7(5-15-16-12(14)19)8(13)4-10(9)21-6-11(17)18/h3-5H,2,6H2,1H3,(H,17,18)(H3,14,16,19)/b15-5+.
What are the key properties of 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid?
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 360.16 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 19578401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).