2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide

C14H21BrN2O — CID 113255136

IUPAC2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cccnc1Br
InChIInChI=1S/C14H21BrN2O/c1-13(2,3)9-14(4,5)17-12(18)10-7-6-8-16-11(10)15/h6-8H,9H2,1-5H3,(H,17,18)
InChIKeyPDUSHYBAAUJEPS-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.79
Rot. Bonds3

About 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide

2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide (PubChem CID 113255136) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
PubChem CID113255136
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cccnc1Br
InChIInChI=1S/C14H21BrN2O/c1-13(2,3)9-14(4,5)17-12(18)10-7-6-8-16-11(10)15/h6-8H,9H2,1-5H3,(H,17,18)
InChIKeyPDUSHYBAAUJEPS-UHFFFAOYSA-N
XLogP3.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide (CID 113255136) is 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide is CC(C)(C)CC(C)(C)NC(=O)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide?
The InChIKey is PDUSHYBAAUJEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-13(2,3)9-14(4,5)17-12(18)10-7-6-8-16-11(10)15/h6-8H,9H2,1-5H3,(H,17,18).
What are the key properties of 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide?
2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide has a molecular weight of 313.24 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 113255136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).