N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide

C13H16ClN3O — CID 113272506

IUPACN-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide
SMILESCC(C)CC(CCl)NC(=O)c1ccc(C#N)cn1
InChIInChI=1S/C13H16ClN3O/c1-9(2)5-11(6-14)17-13(18)12-4-3-10(7-15)8-16-12/h3-4,8-9,11H,5-6H2,1-2H3,(H,17,18)
InChIKeyCAIMJFWIANUNGV-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.34
Rot. Bonds5

About N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide

N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide (PubChem CID 113272506) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide
PubChem CID113272506
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide
SMILESCC(C)CC(CCl)NC(=O)c1ccc(C#N)cn1
InChIInChI=1S/C13H16ClN3O/c1-9(2)5-11(6-14)17-13(18)12-4-3-10(7-15)8-16-12/h3-4,8-9,11H,5-6H2,1-2H3,(H,17,18)
InChIKeyCAIMJFWIANUNGV-UHFFFAOYSA-N
XLogP2.34
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminobutan-2-yl)-5-cyanopyridine-2-carboxamide
CID 65193453
5-cyano-N-(2-methylpropoxy)pyridine-2-carboxamide
CID 103829397
2-[(5-cyanopyridine-2-carbonyl)amino]butanoic acid
CID 55228672
5-cyano-N-(2-propan-2-yloxyethyl)pyridine-2-carboxamide
CID 104578528
(2R)-2-[(5-cyanopyridine-2-carbonyl)amino]pentanoic acid
CID 98538518
5-cyano-N-(4-hydroxypentyl)pyridine-2-carboxamide
CID 107300157
5-cyano-N-prop-2-ynylpyridine-2-carboxamide
CID 63717306
5-cyano-N-(2-methylsulfinylpropyl)pyridine-2-carboxamide
CID 113336628
5-cyano-N-(3-ethylpentan-3-yl)pyridine-2-carboxamide
CID 65043816
N-but-2-ynyl-5-cyanopyridine-2-carboxamide
CID 115866853
5-cyano-N-[(1-propan-2-ylcyclopropyl)methyl]pyridine-2-carboxamide
CID 103742429
N-(1-amino-2,3-dimethylbutan-2-yl)-5-cyanopyridine-2-carboxamide
CID 115310434

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide (CID 113272506) is N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide is CC(C)CC(CCl)NC(=O)c1ccc(C#N)cn1.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide?
The InChIKey is CAIMJFWIANUNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9(2)5-11(6-14)17-13(18)12-4-3-10(7-15)8-16-12/h3-4,8-9,11H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide?
N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide has a molecular weight of 265.74 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 113272506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).