[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate

C16H13N3O3 — CID 7775974

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
SMILESN#CCN(C(=O)COC(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C16H13N3O3/c17-9-11-19(13-6-2-1-3-7-13)15(20)12-22-16(21)14-8-4-5-10-18-14/h1-8,10H,11-12H2
InChIKeyZICOMBLGCXKHRQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.80
Rot. Bonds5

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7775974) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7775974
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
SMILESN#CCN(C(=O)COC(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C16H13N3O3/c17-9-11-19(13-6-2-1-3-7-13)15(20)12-22-16(21)14-8-4-5-10-18-14/h1-8,10H,11-12H2
InChIKeyZICOMBLGCXKHRQ-UHFFFAOYSA-N
XLogP1.80
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867425
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764903
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985763
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 41475510
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569478
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726248

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate (CID 7775974) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate is N#CCN(C(=O)COC(=O)c1ccccn1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is ZICOMBLGCXKHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c17-9-11-19(13-6-2-1-3-7-13)15(20)12-22-16(21)14-8-4-5-10-18-14/h1-8,10H,11-12H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7775974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).