N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide

C11H11N3O3 — CID 114009702

IUPACN-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide
SMILESN#CCNC(=O)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C11H11N3O3/c12-5-6-13-10(16)11(17)14-7-8-1-3-9(15)4-2-8/h1-4,15H,6-7H2,(H,13,16)(H,14,17)
InChIKeyJQUBWBRTAPPJDT-UHFFFAOYSA-N
MW233.23 g/mol
LogP-0.35
Rot. Bonds3

About N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide

N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide (PubChem CID 114009702) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide
PubChem CID114009702
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC NameN-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide
SMILESN#CCNC(=O)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C11H11N3O3/c12-5-6-13-10(16)11(17)14-7-8-1-3-9(15)4-2-8/h1-4,15H,6-7H2,(H,13,16)(H,14,17)
InChIKeyJQUBWBRTAPPJDT-UHFFFAOYSA-N
XLogP-0.35
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide?
The IUPAC name of N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide (CID 114009702) is N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide is N#CCNC(=O)C(=O)NCc1ccc(O)cc1.
What is the InChIKey of N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide?
The InChIKey is JQUBWBRTAPPJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-5-6-13-10(16)11(17)14-7-8-1-3-9(15)4-2-8/h1-4,15H,6-7H2,(H,13,16)(H,14,17).
What are the key properties of N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide?
N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide has a molecular weight of 233.23 g/mol, XLogP of -0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide is sourced from PubChem (CID 114009702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).