2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide

C12H11BrN4O — CID 113255617

IUPAC2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H11BrN4O/c13-11-9-10(3-6-16-11)12(18)17(7-1-4-14)8-2-5-15/h3,6,9H,1-2,7-8H2
InChIKeyCLIAWLOZHDJPDX-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.11
Rot. Bonds5

About 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide

2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide (PubChem CID 113255617) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
PubChem CID113255617
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H11BrN4O/c13-11-9-10(3-6-16-11)12(18)17(7-1-4-14)8-2-5-15/h3,6,9H,1-2,7-8H2
InChIKeyCLIAWLOZHDJPDX-UHFFFAOYSA-N
XLogP2.11
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
CID 51179878
2-bromo-N-butyl-N-ethylpyridine-4-carboxamide
CID 103751876
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide
CID 63979683
N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859
methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate
CID 103752528
N,N-bis(2-cyanoethyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 60953943
2-bromo-N-methyl-N-[2-(methylamino)ethyl]pyridine-4-carboxamide
CID 103885127
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
3-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methoxyethyl)benzamide
CID 71869269
4-bromo-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 63237307

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide (CID 113255617) is 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide is N#CCCN(CCC#N)C(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide?
The InChIKey is CLIAWLOZHDJPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-11-9-10(3-6-16-11)12(18)17(7-1-4-14)8-2-5-15/h3,6,9H,1-2,7-8H2.
What are the key properties of 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide?
2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide has a molecular weight of 307.15 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide is sourced from PubChem (CID 113255617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).