2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid

C10H13N3O2 — CID 175404290

IUPAC2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid
SMILESCN(CN)/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C10H13N3O2/c1-13(7-11)12-6-8-4-2-3-5-9(8)10(14)15/h2-6H,7,11H2,1H3,(H,14,15)/b12-6+
InChIKeyBUEAKFYBJKUSPA-WUXMJOGZSA-N
MW207.23 g/mol
LogP0.57
Rot. Bonds4

About 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid

2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 175404290) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid
PubChem CID175404290
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid
SMILESCN(CN)/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C10H13N3O2/c1-13(7-11)12-6-8-4-2-3-5-9(8)10(14)15/h2-6H,7,11H2,1H3,(H,14,15)/b12-6+
InChIKeyBUEAKFYBJKUSPA-WUXMJOGZSA-N
XLogP0.57
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid
CID 88772780
2-[(E)-phenylmethoxyiminomethyl]benzoic acid
CID 46567047
2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
CID 6907785
2-but-1-enylbenzoic acid
CID 66860810
2-[[(4-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 110840968
2-[(Z)-[[(2S)-2-hydroxypropanoyl]hydrazinylidene]methyl]benzoic acid
CID 5403628
2-formylbenzoic acid;methoxymethane
CID 90858085
2-[(E)-piperidin-1-yliminomethyl]benzoic acid
CID 24560902
2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid
CID 12816932

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid (CID 175404290) is 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid is CN(CN)/N=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is BUEAKFYBJKUSPA-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-13(7-11)12-6-8-4-2-3-5-9(8)10(14)15/h2-6H,7,11H2,1H3,(H,14,15)/b12-6+.
What are the key properties of 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid?
2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 175404290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).