N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide

C21H14BrN3O3 — CID 45110506

IUPACN-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
SMILESCc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Br)C2=O
InChIInChI=1S/C21H14BrN3O3/c1-12-5-4-6-14-18(12)21(28)25(20(14)27)17-9-8-13(11-15(17)22)24-19(26)16-7-2-3-10-23-16/h2-11H,1H3,(H,24,26)
InChIKeySWSTUEFSLLHHRJ-UHFFFAOYSA-N
MW436.27 g/mol
LogP4.21
Rot. Bonds3

About N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide

N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide (PubChem CID 45110506) has the molecular formula C21H14BrN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
PubChem CID45110506
Molecular FormulaC21H14BrN3O3
Molecular Weight436.27 g/mol
Exact Mass435.02
IUPAC NameN-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
SMILESCc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Br)C2=O
InChIInChI=1S/C21H14BrN3O3/c1-12-5-4-6-14-18(12)21(28)25(20(14)27)17-9-8-13(11-15(17)22)24-19(26)16-7-2-3-10-23-16/h2-11H,1H3,(H,24,26)
InChIKeySWSTUEFSLLHHRJ-UHFFFAOYSA-N
XLogP4.21
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide (CID 45110506) is N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide is Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Br)C2=O.
What is the InChIKey of N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is SWSTUEFSLLHHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O3/c1-12-5-4-6-14-18(12)21(28)25(20(14)27)17-9-8-13(11-15(17)22)24-19(26)16-7-2-3-10-23-16/h2-11H,1H3,(H,24,26).
What are the key properties of N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide?
N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 436.27 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 45110506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).