4-(aminomethyl)-N-cyanobenzamide

C9H9N3O — CID 79195247

IUPAC4-(aminomethyl)-N-cyanobenzamide
SMILESN#CNC(=O)c1ccc(CN)cc1
InChIInChI=1S/C9H9N3O/c10-5-7-1-3-8(4-2-7)9(13)12-6-11/h1-4H,5,10H2,(H,12,13)
InChIKeyXCCBCEFLZDAFHZ-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.36
Rot. Bonds2

About 4-(aminomethyl)-N-cyanobenzamide

4-(aminomethyl)-N-cyanobenzamide (PubChem CID 79195247) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-(aminomethyl)-N-cyanobenzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-cyanobenzamide
PubChem CID79195247
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name4-(aminomethyl)-N-cyanobenzamide
SMILESN#CNC(=O)c1ccc(CN)cc1
InChIInChI=1S/C9H9N3O/c10-5-7-1-3-8(4-2-7)9(13)12-6-11/h1-4H,5,10H2,(H,12,13)
InChIKeyXCCBCEFLZDAFHZ-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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-cyanobenzamide?
The IUPAC name of 4-(aminomethyl)-N-cyanobenzamide (CID 79195247) is 4-(aminomethyl)-N-cyanobenzamide.
What is the SMILES notation for 4-(aminomethyl)-N-cyanobenzamide?
The canonical SMILES for 4-(aminomethyl)-N-cyanobenzamide is N#CNC(=O)c1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)-N-cyanobenzamide?
The InChIKey is XCCBCEFLZDAFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-5-7-1-3-8(4-2-7)9(13)12-6-11/h1-4H,5,10H2,(H,12,13).
What are the key properties of 4-(aminomethyl)-N-cyanobenzamide?
4-(aminomethyl)-N-cyanobenzamide 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 4-(aminomethyl)-N-cyanobenzamide is sourced from PubChem (CID 79195247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).