N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide

C12H13N3O2 — CID 136718869

IUPACN-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCC(=O)N(CCC#N)/N=C\c1ccccc1O
InChIInChI=1S/C12H13N3O2/c1-10(16)15(8-4-7-13)14-9-11-5-2-3-6-12(11)17/h2-3,5-6,9,17H,4,8H2,1H3/b14-9-
InChIKeyKUFVBPOXEDEQCM-ZROIWOOFSA-N
MW231.26 g/mol
LogP1.49
Rot. Bonds4

About N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide

N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136718869) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136718869
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC NameN-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCC(=O)N(CCC#N)/N=C\c1ccccc1O
InChIInChI=1S/C12H13N3O2/c1-10(16)15(8-4-7-13)14-9-11-5-2-3-6-12(11)17/h2-3,5-6,9,17H,4,8H2,1H3/b14-9-
InChIKeyKUFVBPOXEDEQCM-ZROIWOOFSA-N
XLogP1.49
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 136718869) is N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide is CC(=O)N(CCC#N)/N=C\c1ccccc1O.
What is the InChIKey of N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is KUFVBPOXEDEQCM-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-10(16)15(8-4-7-13)14-9-11-5-2-3-6-12(11)17/h2-3,5-6,9,17H,4,8H2,1H3/b14-9-.
What are the key properties of N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 231.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136718869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).