2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid

C11H14N4O3 — CID 168591032

IUPAC2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C=NN=C(N)N)cc1)C(=O)O
InChIInChI=1S/C11H14N4O3/c1-7(10(16)17)18-9-4-2-8(3-5-9)6-14-15-11(12)13/h2-7H,1H3,(H,16,17)(H4,12,13,15)
InChIKeyXBZQJOWXOGUIAR-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.15
Rot. Bonds5

About 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid

2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid (PubChem CID 168591032) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
PubChem CID168591032
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C=NN=C(N)N)cc1)C(=O)O
InChIInChI=1S/C11H14N4O3/c1-7(10(16)17)18-9-4-2-8(3-5-9)6-14-15-11(12)13/h2-7H,1H3,(H,16,17)(H4,12,13,15)
InChIKeyXBZQJOWXOGUIAR-UHFFFAOYSA-N
XLogP0.15
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.15
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-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 168592580
2-[[4-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 2341379
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetamide
CID 76873988
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate
CID 45146424
3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid
CID 54041306
(2R)-2-[4-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 124649475
2-[4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 44714938
2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3665865
2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid
CID 44714907
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid (CID 168591032) is 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid is CC(Oc1ccc(C=NN=C(N)N)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid?
The InChIKey is XBZQJOWXOGUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7(10(16)17)18-9-4-2-8(3-5-9)6-14-15-11(12)13/h2-7H,1H3,(H,16,17)(H4,12,13,15).
What are the key properties of 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid?
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid has a molecular weight of 250.26 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 168591032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).