N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide

C12H15N3O — CID 115116804

IUPACN-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1cc(C#N)ccn1)C(C)(C)C
InChIInChI=1S/C12H15N3O/c1-12(2,3)15(4)11(16)10-7-9(8-13)5-6-14-10/h5-7H,1-4H3
InChIKeyNQXHHYUQPCGCJV-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.82
Rot. Bonds1

About N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide

N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide (PubChem CID 115116804) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide
PubChem CID115116804
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC NameN-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1cc(C#N)ccn1)C(C)(C)C
InChIInChI=1S/C12H15N3O/c1-12(2,3)15(4)11(16)10-7-9(8-13)5-6-14-10/h5-7H,1-4H3
InChIKeyNQXHHYUQPCGCJV-UHFFFAOYSA-N
XLogP1.82
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide (CID 115116804) is N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide is CN(C(=O)c1cc(C#N)ccn1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide?
The InChIKey is NQXHHYUQPCGCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(2,3)15(4)11(16)10-7-9(8-13)5-6-14-10/h5-7H,1-4H3.
What are the key properties of N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide?
N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide has a molecular weight of 217.27 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 115116804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).