1-benzyl-5-bromo-2-iminopyridine-3-carboxamide

C13H12BrN3O — CID 13442845

IUPAC1-benzyl-5-bromo-2-iminopyridine-3-carboxamide
SMILES[H]/N=c1/c(C(N)=O)cc(Br)cn1Cc1ccccc1
InChIInChI=1S/C13H12BrN3O/c14-10-6-11(13(16)18)12(15)17(8-10)7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H2,16,18)/b15-12-
InChIKeyGQULVLPXMMGBTN-QINSGFPZSA-N
MW306.16 g/mol
LogP1.88
Rot. Bonds3

About 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide

1-benzyl-5-bromo-2-iminopyridine-3-carboxamide (PubChem CID 13442845) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-bromo-2-iminopyridine-3-carboxamide
PubChem CID13442845
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name1-benzyl-5-bromo-2-iminopyridine-3-carboxamide
SMILES[H]/N=c1/c(C(N)=O)cc(Br)cn1Cc1ccccc1
InChIInChI=1S/C13H12BrN3O/c14-10-6-11(13(16)18)12(15)17(8-10)7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H2,16,18)/b15-12-
InChIKeyGQULVLPXMMGBTN-QINSGFPZSA-N
XLogP1.88
TPSA71.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide?
The IUPAC name of 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide (CID 13442845) is 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide.
What is the SMILES notation for 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide?
The canonical SMILES for 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide is [H]/N=c1/c(C(N)=O)cc(Br)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide?
The InChIKey is GQULVLPXMMGBTN-QINSGFPZSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-10-6-11(13(16)18)12(15)17(8-10)7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H2,16,18)/b15-12-.
What are the key properties of 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide?
1-benzyl-5-bromo-2-iminopyridine-3-carboxamide has a molecular weight of 306.16 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-2-iminopyridine-3-carboxamide is sourced from PubChem (CID 13442845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).