3-(cyanomethyl)benzohydrazide

C9H9N3O — CID 68715824

IUPAC3-(cyanomethyl)benzohydrazide
SMILESN#CCc1cccc(C(=O)NN)c1
InChIInChI=1S/C9H9N3O/c10-5-4-7-2-1-3-8(6-7)9(13)12-11/h1-3,6H,4,11H2,(H,12,13)
InChIKeyBTGMYVPZVARZKU-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.36
Rot. Bonds2

About 3-(cyanomethyl)benzohydrazide

3-(cyanomethyl)benzohydrazide (PubChem CID 68715824) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-(cyanomethyl)benzohydrazide.

Molecular Properties

Compound Name3-(cyanomethyl)benzohydrazide
PubChem CID68715824
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-(cyanomethyl)benzohydrazide
SMILESN#CCc1cccc(C(=O)NN)c1
InChIInChI=1S/C9H9N3O/c10-5-4-7-2-1-3-8(6-7)9(13)12-11/h1-3,6H,4,11H2,(H,12,13)
InChIKeyBTGMYVPZVARZKU-UHFFFAOYSA-N
XLogP0.36
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyanomethyl)-N-methylbenzamide
CID 69441046
3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
3-(cyanomethyl)-N-propylbenzamide
CID 82178980
3-(cyanomethyl)-N-(3,5-dimethylphenyl)benzamide
CID 82179559
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid
CID 75482420
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
3-(cyanomethyl)-N-cyclopentylbenzamide
CID 82178994
3-(cyanomethyl)-N-(4-methoxyphenyl)benzamide
CID 82179539
3-(cyanomethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 82179015
2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid
CID 82179024
3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179662

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)benzohydrazide?
The IUPAC name of 3-(cyanomethyl)benzohydrazide (CID 68715824) is 3-(cyanomethyl)benzohydrazide.
What is the SMILES notation for 3-(cyanomethyl)benzohydrazide?
The canonical SMILES for 3-(cyanomethyl)benzohydrazide is N#CCc1cccc(C(=O)NN)c1.
What is the InChIKey of 3-(cyanomethyl)benzohydrazide?
The InChIKey is BTGMYVPZVARZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-5-4-7-2-1-3-8(6-7)9(13)12-11/h1-3,6H,4,11H2,(H,12,13).
What are the key properties of 3-(cyanomethyl)benzohydrazide?
3-(cyanomethyl)benzohydrazide has a molecular weight of 175.19 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)benzohydrazide is sourced from PubChem (CID 68715824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).