4-[4-(cyanomethyl)phenoxy]butanehydrazide

C12H15N3O2 — CID 55213790

IUPAC4-[4-(cyanomethyl)phenoxy]butanehydrazide
SMILESN#CCc1ccc(OCCCC(=O)NN)cc1
InChIInChI=1S/C12H15N3O2/c13-8-7-10-3-5-11(6-4-10)17-9-1-2-12(16)15-14/h3-6H,1-2,7,9,14H2,(H,15,16)
InChIKeyBKXQWSONQYJYSK-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.90
Rot. Bonds6

About 4-[4-(cyanomethyl)phenoxy]butanehydrazide

4-[4-(cyanomethyl)phenoxy]butanehydrazide (PubChem CID 55213790) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[4-(cyanomethyl)phenoxy]butanehydrazide.

Molecular Properties

Compound Name4-[4-(cyanomethyl)phenoxy]butanehydrazide
PubChem CID55213790
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-[4-(cyanomethyl)phenoxy]butanehydrazide
SMILESN#CCc1ccc(OCCCC(=O)NN)cc1
InChIInChI=1S/C12H15N3O2/c13-8-7-10-3-5-11(6-4-10)17-9-1-2-12(16)15-14/h3-6H,1-2,7,9,14H2,(H,15,16)
InChIKeyBKXQWSONQYJYSK-UHFFFAOYSA-N
XLogP0.90
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenoxy)butanehydrazide
CID 61059745
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
4-(4-formylphenoxy)butanehydrazide
CID 63568719
6-[4-(2-hydroxyethyl)phenoxy]hexanehydrazide
CID 107710067
2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
CID 146086113
5-(4-formylphenoxy)pentanehydrazide
CID 63569079
2-[4-(cyanomethyl)phenoxy]-N-ethylacetamide
CID 24702557
2-[2-[4-(cyanomethyl)phenoxy]ethyl-methylamino]-N-methylacetamide
CID 43374872
2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide
CID 75454453
3-(4-propoxyphenoxy)propanehydrazide
CID 63576064
N-methyl-4-[4-(methylaminomethyl)phenoxy]butanamide
CID 63892447

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyanomethyl)phenoxy]butanehydrazide?
The IUPAC name of 4-[4-(cyanomethyl)phenoxy]butanehydrazide (CID 55213790) is 4-[4-(cyanomethyl)phenoxy]butanehydrazide.
What is the SMILES notation for 4-[4-(cyanomethyl)phenoxy]butanehydrazide?
The canonical SMILES for 4-[4-(cyanomethyl)phenoxy]butanehydrazide is N#CCc1ccc(OCCCC(=O)NN)cc1.
What is the InChIKey of 4-[4-(cyanomethyl)phenoxy]butanehydrazide?
The InChIKey is BKXQWSONQYJYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-8-7-10-3-5-11(6-4-10)17-9-1-2-12(16)15-14/h3-6H,1-2,7,9,14H2,(H,15,16).
What are the key properties of 4-[4-(cyanomethyl)phenoxy]butanehydrazide?
4-[4-(cyanomethyl)phenoxy]butanehydrazide has a molecular weight of 233.27 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyanomethyl)phenoxy]butanehydrazide is sourced from PubChem (CID 55213790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).