3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid

C11H14N4O2 — CID 5474676

IUPAC3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid
SMILESNC(N)=N/N=C\c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C11H14N4O2/c12-11(13)15-14-7-9-3-1-8(2-4-9)5-6-10(16)17/h1-4,7H,5-6H2,(H,16,17)(H4,12,13,15)/b14-7-
InChIKeyUDJWTXFRBLNMGP-AUWJEWJLSA-N
MW234.26 g/mol
LogP0.31
Rot. Bonds5

About 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid

3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid (PubChem CID 5474676) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid
PubChem CID5474676
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid
SMILESNC(N)=N/N=C\c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C11H14N4O2/c12-11(13)15-14-7-9-3-1-8(2-4-9)5-6-10(16)17/h1-4,7H,5-6H2,(H,16,17)(H4,12,13,15)/b14-7-
InChIKeyUDJWTXFRBLNMGP-AUWJEWJLSA-N
XLogP0.31
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.31
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
2-[(E)-(4-octylphenyl)methylideneamino]guanidine
CID 166950257
2-[(E)-(4-ethylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880634
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169482235
3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid
CID 54041306
2-[[4-(methylsulfonylmethyl)phenyl]methylideneamino]guanidine
CID 168591897
2-[(E)-benzylideneamino]guanidine;hydrobromide
CID 75485430
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetamide
CID 76873988
2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880611
1-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-phenylurea
CID 148941526
1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-phenylurea
CID 89220059

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid (CID 5474676) is 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid is NC(N)=N/N=C\c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid?
The InChIKey is UDJWTXFRBLNMGP-AUWJEWJLSA-N. The full InChI is InChI=1S/C11H14N4O2/c12-11(13)15-14-7-9-3-1-8(2-4-9)5-6-10(16)17/h1-4,7H,5-6H2,(H,16,17)(H4,12,13,15)/b14-7-.
What are the key properties of 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid?
3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid has a molecular weight of 234.26 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid is sourced from PubChem (CID 5474676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).