N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide

C13H12BrN3O — CID 140582807

IUPACN-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide
SMILESCC(NC(=O)c1ccncc1)c1ccc(Br)nc1
InChIInChI=1S/C13H12BrN3O/c1-9(11-2-3-12(14)16-8-11)17-13(18)10-4-6-15-7-5-10/h2-9H,1H3,(H,17,18)
InChIKeyJCRMPPMVUSQUTF-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.73
Rot. Bonds3

About N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide

N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide (PubChem CID 140582807) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide
PubChem CID140582807
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC NameN-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide
SMILESCC(NC(=O)c1ccncc1)c1ccc(Br)nc1
InChIInChI=1S/C13H12BrN3O/c1-9(11-2-3-12(14)16-8-11)17-13(18)10-4-6-15-7-5-10/h2-9H,1H3,(H,17,18)
InChIKeyJCRMPPMVUSQUTF-UHFFFAOYSA-N
XLogP2.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid
CID 139530984
N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 51073131
N-[1-(4-ethylphenyl)ethyl]pyridine-4-carboxamide
CID 6466147
6-bromo-N-[1-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 66463293
N-[1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 17173747
N-[1-(4-aminophenyl)ethyl]pyridine-4-carboxamide
CID 43297585
N-[(1S)-1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 42563511
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
4-propan-2-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 17330741
N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-4-carboxamide
CID 42959631
4-bromo-N-(1-pyridin-3-ylethyl)benzamide
CID 18162969
2-bromo-N-[1-(4-methylphenyl)ethyl]pyridine-4-carboxamide
CID 103754299

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide (CID 140582807) is N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide is CC(NC(=O)c1ccncc1)c1ccc(Br)nc1.
What is the InChIKey of N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide?
The InChIKey is JCRMPPMVUSQUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-9(11-2-3-12(14)16-8-11)17-13(18)10-4-6-15-7-5-10/h2-9H,1H3,(H,17,18).
What are the key properties of N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide?
N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide has a molecular weight of 306.16 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 140582807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).