2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C14H11N3O2 — CID 135885629

IUPAC2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESN#CCC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H11N3O2/c15-8-7-14(19)17-16-9-12-11-4-2-1-3-10(11)5-6-13(12)18/h1-6,9,18H,7H2,(H,17,19)/b16-9+
InChIKeyICUBQDFYDKWRHG-CXUHLZMHSA-N
MW253.26 g/mol
LogP1.91
Rot. Bonds3

About 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 135885629) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID135885629
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESN#CCC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H11N3O2/c15-8-7-14(19)17-16-9-12-11-4-2-1-3-10(11)5-6-13(12)18/h1-6,9,18H,7H2,(H,17,19)/b16-9+
InChIKeyICUBQDFYDKWRHG-CXUHLZMHSA-N
XLogP1.91
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
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 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 135885629) is 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is N#CCC(=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is ICUBQDFYDKWRHG-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-8-7-14(19)17-16-9-12-11-4-2-1-3-10(11)5-6-13(12)18/h1-6,9,18H,7H2,(H,17,19)/b16-9+.
What are the key properties of 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 253.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 135885629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).