5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile

C10H9ClN2O — CID 53427101

IUPAC5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile
SMILESN#CCCCC(=O)c1cnccc1Cl
InChIInChI=1S/C10H9ClN2O/c11-9-4-6-13-7-8(9)10(14)3-1-2-5-12/h4,6-7H,1-3H2
InChIKeyJKPATFYYMLSYFP-UHFFFAOYSA-N
MW208.65 g/mol
LogP2.61
Rot. Bonds4

About 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile

5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile (PubChem CID 53427101) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile.

Molecular Properties

Compound Name5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile
PubChem CID53427101
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile
SMILESN#CCCCC(=O)c1cnccc1Cl
InChIInChI=1S/C10H9ClN2O/c11-9-4-6-13-7-8(9)10(14)3-1-2-5-12/h4,6-7H,1-3H2
InChIKeyJKPATFYYMLSYFP-UHFFFAOYSA-N
XLogP2.61
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 81225108
4-chloro-N-(1-cyanopropan-2-yl)pyridine-3-carboxamide
CID 81226543
1-(3-chloro-4-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 105123407
1-(3-chloro-4-pyridinyl)oct-7-en-1-one
CID 107011107
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-(2,4-dichlorophenyl)-4-oxobutanenitrile
CID 43608235
4-hydroxy-1-(4-methyl-3-pyridinyl)butan-1-one
CID 106677539
4-chloro-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide
CID 81233183
2-(4-chloro-3-pyridinyl)-2-oxoacetaldehyde
CID 139828079
octan-2-yl 4-chloropyridine-3-carboxylate
CID 116628358
4-chloro-N-pent-3-ynylpyridine-3-carboxamide
CID 104581063
1-(3-chloro-4-pyridinyl)-3-methylsulfonylpropan-1-one
CID 114983965

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile?
The IUPAC name of 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile (CID 53427101) is 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile.
What is the SMILES notation for 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile?
The canonical SMILES for 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile is N#CCCCC(=O)c1cnccc1Cl.
What is the InChIKey of 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile?
The InChIKey is JKPATFYYMLSYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c11-9-4-6-13-7-8(9)10(14)3-1-2-5-12/h4,6-7H,1-3H2.
What are the key properties of 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile?
5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile has a molecular weight of 208.65 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-pyridinyl)-5-oxopentanenitrile is sourced from PubChem (CID 53427101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).