N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide

C13H16ClN3O — CID 55230022

IUPACN-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide
SMILESCCCCN(CCCl)C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C13H16ClN3O/c1-2-3-7-17(8-6-14)13(18)12-5-4-11(9-15)10-16-12/h4-5,10H,2-3,6-8H2,1H3
InChIKeyJWXKZMUCRHUIGM-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.43
Rot. Bonds6

About N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide

N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide (PubChem CID 55230022) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide
PubChem CID55230022
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide
SMILESCCCCN(CCCl)C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C13H16ClN3O/c1-2-3-7-17(8-6-14)13(18)12-5-4-11(9-15)10-16-12/h4-5,10H,2-3,6-8H2,1H3
InChIKeyJWXKZMUCRHUIGM-UHFFFAOYSA-N
XLogP2.43
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-cyano-N-ethylpyridine-2-carboxamide
CID 63719310
5-cyano-N-(2-hydroxyethyl)-N-propylpyridine-2-carboxamide
CID 63724052
5-cyano-N-ethyl-N-propylpyridine-2-carboxamide
CID 63717846
5-cyano-N,N-bis(cyanomethyl)pyridine-2-carboxamide
CID 63718638
N-butyl-N-(2-chloroethyl)-6-methylpyridine-2-carboxamide
CID 63390828
methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate
CID 63717102
5-cyano-N-(cyclobutylmethyl)-N-ethylpyridine-2-carboxamide
CID 107398621
5-cyano-N-[3-(diethylamino)propyl]pyridine-2-carboxamide
CID 63722909
2-[(5-cyanopyridine-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107423977
5-cyano-N-prop-2-ynylpyridine-2-carboxamide
CID 63717306
5-cyano-N-piperidin-4-yl-N-propylpyridine-2-carboxamide
CID 63724074
5-cyano-N-(3-ethylpentan-3-yl)pyridine-2-carboxamide
CID 65043816

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide (CID 55230022) is N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide is CCCCN(CCCl)C(=O)c1ccc(C#N)cn1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide?
The InChIKey is JWXKZMUCRHUIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-2-3-7-17(8-6-14)13(18)12-5-4-11(9-15)10-16-12/h4-5,10H,2-3,6-8H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide?
N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide has a molecular weight of 265.74 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 55230022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).