N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide

C13H14BrN3O — CID 80593348

IUPACN-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCc1nc(NC(=O)C2(C#N)CC(C)C2)ccc1Br
InChIInChI=1S/C13H14BrN3O/c1-8-5-13(6-8,7-15)12(18)17-11-4-3-10(14)9(2)16-11/h3-4,8H,5-6H2,1-2H3,(H,16,17,18)
InChIKeyZSWRJSUKAPXZTP-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.03
Rot. Bonds2

About N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide

N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide (PubChem CID 80593348) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide
PubChem CID80593348
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCc1nc(NC(=O)C2(C#N)CC(C)C2)ccc1Br
InChIInChI=1S/C13H14BrN3O/c1-8-5-13(6-8,7-15)12(18)17-11-4-3-10(14)9(2)16-11/h3-4,8H,5-6H2,1-2H3,(H,16,17,18)
InChIKeyZSWRJSUKAPXZTP-UHFFFAOYSA-N
XLogP3.03
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide (CID 80593348) is N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide is Cc1nc(NC(=O)C2(C#N)CC(C)C2)ccc1Br.
What is the InChIKey of N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The InChIKey is ZSWRJSUKAPXZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8-5-13(6-8,7-15)12(18)17-11-4-3-10(14)9(2)16-11/h3-4,8H,5-6H2,1-2H3,(H,16,17,18).
What are the key properties of N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80593348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).