butyl N-(5-cyano-3-pyridinyl)carbamate

C11H13N3O2 — CID 175706193

IUPACbutyl N-(5-cyano-3-pyridinyl)carbamate
SMILESCCCCOC(=O)Nc1cncc(C#N)c1
InChIInChI=1S/C11H13N3O2/c1-2-3-4-16-11(15)14-10-5-9(6-12)7-13-8-10/h5,7-8H,2-4H2,1H3,(H,14,15)
InChIKeyGLIOTBVIVMHYBV-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.30
Rot. Bonds4

About butyl N-(5-cyano-3-pyridinyl)carbamate

butyl N-(5-cyano-3-pyridinyl)carbamate (PubChem CID 175706193) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is butyl N-(5-cyano-3-pyridinyl)carbamate.

Molecular Properties

Compound Namebutyl N-(5-cyano-3-pyridinyl)carbamate
PubChem CID175706193
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namebutyl N-(5-cyano-3-pyridinyl)carbamate
SMILESCCCCOC(=O)Nc1cncc(C#N)c1
InChIInChI=1S/C11H13N3O2/c1-2-3-4-16-11(15)14-10-5-9(6-12)7-13-8-10/h5,7-8H,2-4H2,1H3,(H,14,15)
InChIKeyGLIOTBVIVMHYBV-UHFFFAOYSA-N
XLogP2.30
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-(5-cyano-3-pyridinyl)carbamate?
The IUPAC name of butyl N-(5-cyano-3-pyridinyl)carbamate (CID 175706193) is butyl N-(5-cyano-3-pyridinyl)carbamate.
What is the SMILES notation for butyl N-(5-cyano-3-pyridinyl)carbamate?
The canonical SMILES for butyl N-(5-cyano-3-pyridinyl)carbamate is CCCCOC(=O)Nc1cncc(C#N)c1.
What is the InChIKey of butyl N-(5-cyano-3-pyridinyl)carbamate?
The InChIKey is GLIOTBVIVMHYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-3-4-16-11(15)14-10-5-9(6-12)7-13-8-10/h5,7-8H,2-4H2,1H3,(H,14,15).
What are the key properties of butyl N-(5-cyano-3-pyridinyl)carbamate?
butyl N-(5-cyano-3-pyridinyl)carbamate has a molecular weight of 219.24 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(5-cyano-3-pyridinyl)carbamate is sourced from PubChem (CID 175706193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).