3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid

C11H12N4O2 — CID 54041306

IUPAC3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid
SMILESNC(N)=NN=Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C11H12N4O2/c12-11(13)15-14-7-9-3-1-8(2-4-9)5-6-10(16)17/h1-7H,(H,16,17)(H4,12,13,15)
InChIKeyLMNURDDEHZHSNM-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.39
Rot. Bonds4

About 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid

3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid (PubChem CID 54041306) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid
PubChem CID54041306
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid
SMILESNC(N)=NN=Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C11H12N4O2/c12-11(13)15-14-7-9-3-1-8(2-4-9)5-6-10(16)17/h1-7H,(H,16,17)(H4,12,13,15)
InChIKeyLMNURDDEHZHSNM-UHFFFAOYSA-N
XLogP0.39
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
CID 134157104
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
2-[(E)-benzylideneamino]guanidine;hydrobromide
CID 75485430
3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid
CID 5474676
2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880611
1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-phenylurea
CID 89220059
1-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-phenylurea
CID 148941526
(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169464031
[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate
CID 45146424
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
CID 168591032
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetamide
CID 76873988

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid (CID 54041306) is 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid is NC(N)=NN=Cc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid?
The InChIKey is LMNURDDEHZHSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-11(13)15-14-7-9-3-1-8(2-4-9)5-6-10(16)17/h1-7H,(H,16,17)(H4,12,13,15).
What are the key properties of 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid?
3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid has a molecular weight of 232.24 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54041306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).