2-[[bis(cyanomethyl)amino]methyl]benzohydrazide

C12H13N5O — CID 55214787

IUPAC2-[[bis(cyanomethyl)amino]methyl]benzohydrazide
SMILESN#CCN(CC#N)Cc1ccccc1C(=O)NN
InChIInChI=1S/C12H13N5O/c13-5-7-17(8-6-14)9-10-3-1-2-4-11(10)12(18)16-15/h1-4H,7-9,15H2,(H,16,18)
InChIKeyVXFOJOJQBLWLPC-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.14
Rot. Bonds5

About 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide

2-[[bis(cyanomethyl)amino]methyl]benzohydrazide (PubChem CID 55214787) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide.

Molecular Properties

Compound Name2-[[bis(cyanomethyl)amino]methyl]benzohydrazide
PubChem CID55214787
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-[[bis(cyanomethyl)amino]methyl]benzohydrazide
SMILESN#CCN(CC#N)Cc1ccccc1C(=O)NN
InChIInChI=1S/C12H13N5O/c13-5-7-17(8-6-14)9-10-3-1-2-4-11(10)12(18)16-15/h1-4H,7-9,15H2,(H,16,18)
InChIKeyVXFOJOJQBLWLPC-UHFFFAOYSA-N
XLogP0.14
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-cyanopropyl(methyl)amino]methyl]benzohydrazide
CID 63583398
2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzohydrazide
CID 63583548
2-[[2-(dimethylamino)ethyl-methylamino]methyl]benzohydrazide
CID 55227180
2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzohydrazide
CID 107493149
6-[[bis(cyanomethyl)amino]methyl]pyridine-2-carbohydrazide
CID 106909021
2-[[cyclopropyl(ethyl)amino]methyl]benzohydrazide
CID 63572317
2-propylbenzohydrazide
CID 140653675
2-[(2-fluoro-N-methylanilino)methyl]benzohydrazide
CID 63585311
2-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 55212652
2-[(4-cyanophenoxy)methyl]benzohydrazide
CID 63574454
2-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzohydrazide
CID 79489331
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzohydrazide
CID 63574180

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide?
The IUPAC name of 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide (CID 55214787) is 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide.
What is the SMILES notation for 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide?
The canonical SMILES for 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide is N#CCN(CC#N)Cc1ccccc1C(=O)NN.
What is the InChIKey of 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide?
The InChIKey is VXFOJOJQBLWLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c13-5-7-17(8-6-14)9-10-3-1-2-4-11(10)12(18)16-15/h1-4H,7-9,15H2,(H,16,18).
What are the key properties of 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide?
2-[[bis(cyanomethyl)amino]methyl]benzohydrazide has a molecular weight of 243.27 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(cyanomethyl)amino]methyl]benzohydrazide is sourced from PubChem (CID 55214787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).