N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide

C16H16BrN3O — CID 66407816

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide
SMILESCNc1ncc(Br)cc1C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C16H16BrN3O/c1-18-15-14(7-12(17)9-19-15)16(21)20-8-11-6-10-4-2-3-5-13(10)11/h2-5,7,9,11H,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQFUIWEVXIILXMT-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.96
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide (PubChem CID 66407816) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide
PubChem CID66407816
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide
SMILESCNc1ncc(Br)cc1C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C16H16BrN3O/c1-18-15-14(7-12(17)9-19-15)16(21)20-8-11-6-10-4-2-3-5-13(10)11/h2-5,7,9,11H,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQFUIWEVXIILXMT-UHFFFAOYSA-N
XLogP2.96
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide (CID 66407816) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide is CNc1ncc(Br)cc1C(=O)NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide?
The InChIKey is QFUIWEVXIILXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-18-15-14(7-12(17)9-19-15)16(21)20-8-11-6-10-4-2-3-5-13(10)11/h2-5,7,9,11H,6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide is sourced from PubChem (CID 66407816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).