N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide

C15H11BrClN3O — CID 62001035

IUPACN-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C15H11BrClN3O/c16-12-8-13(14(17)19-9-12)15(21)20(7-6-18)10-11-4-2-1-3-5-11/h1-5,8-9H,7,10H2
InChIKeyNCCXZNIUFZMKCA-UHFFFAOYSA-N
MW364.63 g/mol
LogP3.66
Rot. Bonds4

About N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide

N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide (PubChem CID 62001035) has the molecular formula C15H11BrClN3O and a molecular weight of 364.63 g/mol. Its IUPAC name is N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide
PubChem CID62001035
Molecular FormulaC15H11BrClN3O
Molecular Weight364.63 g/mol
Exact Mass362.98
IUPAC NameN-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C15H11BrClN3O/c16-12-8-13(14(17)19-9-12)15(21)20(7-6-18)10-11-4-2-1-3-5-11/h1-5,8-9H,7,10H2
InChIKeyNCCXZNIUFZMKCA-UHFFFAOYSA-N
XLogP3.66
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-bromo-2-chloro-N-propan-2-ylpyridine-3-carboxamide
CID 62000992
N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
CID 103908093
N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
CID 80973098
N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide
CID 55864684
N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
CID 103889818
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488
5-bromo-2-chloro-N-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 62000237
N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
CID 61381743
N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide
CID 114559561
5-bromo-2-chloro-N-[(2-chlorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 62000635
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
5-bromo-2-chloro-N-phenylpyridine-3-carboxamide
CID 59781136

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide?
The IUPAC name of N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide (CID 62001035) is N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide?
The canonical SMILES for N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide is N#CCN(Cc1ccccc1)C(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide?
The InChIKey is NCCXZNIUFZMKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O/c16-12-8-13(14(17)19-9-12)15(21)20(7-6-18)10-11-4-2-1-3-5-11/h1-5,8-9H,7,10H2.
What are the key properties of N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide?
N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide has a molecular weight of 364.63 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 62001035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).