5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile

C10H9ClN2O2 — CID 88708858

IUPAC5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC(Cl)C(=O)c1c[nH]c(=O)c(C#N)c1
InChIInChI=1S/C10H9ClN2O2/c1-2-8(11)9(14)7-3-6(4-12)10(15)13-5-7/h3,5,8H,2H2,1H3,(H,13,15)
InChIKeyQLNIMCHDTOZGCQ-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.45
Rot. Bonds3

About 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile

5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 88708858) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID88708858
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC(Cl)C(=O)c1c[nH]c(=O)c(C#N)c1
InChIInChI=1S/C10H9ClN2O2/c1-2-8(11)9(14)7-3-6(4-12)10(15)13-5-7/h3,5,8H,2H2,1H3,(H,13,15)
InChIKeyQLNIMCHDTOZGCQ-UHFFFAOYSA-N
XLogP1.45
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.45
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

2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
5-(5-chloro-2-hydroxybenzoyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 2537858
5-iodo-2-oxo-1H-pyridine-3-carbonitrile
CID 45480261
4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutanoic acid
CID 171877672
2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one
CID 146005576
(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid
CID 91882730
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]acetamide
CID 171883046
3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanamide
CID 171868161
2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one
CID 130820578
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide
CID 170488645
2-chloro-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 146008921
5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 88708237

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 88708858) is 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile is CCC(Cl)C(=O)c1c[nH]c(=O)c(C#N)c1.
What is the InChIKey of 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is QLNIMCHDTOZGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-2-8(11)9(14)7-3-6(4-12)10(15)13-5-7/h3,5,8H,2H2,1H3,(H,13,15).
What are the key properties of 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile?
5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 224.65 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 88708858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).