2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile

C9H7N3O — CID 87961518

IUPAC2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile
SMILESN#Cc1ccccc1CNN=C=O
InChIInChI=1S/C9H7N3O/c10-5-8-3-1-2-4-9(8)6-11-12-7-13/h1-4,11H,6H2
InChIKeyULAXETLGGGVFOJ-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.90
Rot. Bonds3

About 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile

2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile (PubChem CID 87961518) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile
PubChem CID87961518
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile
SMILESN#Cc1ccccc1CNN=C=O
InChIInChI=1S/C9H7N3O/c10-5-8-3-1-2-4-9(8)6-11-12-7-13/h1-4,11H,6H2
InChIKeyULAXETLGGGVFOJ-UHFFFAOYSA-N
XLogP0.90
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile (CID 87961518) is 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile is N#Cc1ccccc1CNN=C=O.
What is the InChIKey of 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile?
The InChIKey is ULAXETLGGGVFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c10-5-8-3-1-2-4-9(8)6-11-12-7-13/h1-4,11H,6H2.
What are the key properties of 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile?
2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile has a molecular weight of 173.17 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(oxomethylidene)hydrazinyl]methyl]benzonitrile is sourced from PubChem (CID 87961518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).