2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile

C14H9ClN2O — CID 24723333

IUPAC2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile
SMILESN#Cc1ccccc1CC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C14H9ClN2O/c15-14-6-5-12(9-17-14)13(18)7-10-3-1-2-4-11(10)8-16/h1-6,9H,7H2
InChIKeyKOERSPONWRFUNT-UHFFFAOYSA-N
MW256.69 g/mol
LogP3.03
Rot. Bonds3

About 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile

2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile (PubChem CID 24723333) has the molecular formula C14H9ClN2O and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile
PubChem CID24723333
Molecular FormulaC14H9ClN2O
Molecular Weight256.69 g/mol
Exact Mass256.04
IUPAC Name2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile
SMILESN#Cc1ccccc1CC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C14H9ClN2O/c15-14-6-5-12(9-17-14)13(18)7-10-3-1-2-4-11(10)8-16/h1-6,9H,7H2
InChIKeyKOERSPONWRFUNT-UHFFFAOYSA-N
XLogP3.03
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]benzonitrile
CID 122390947
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 55267358
2-amino-1-(6-chloro-3-pyridinyl)ethanone;hydrochloride
CID 88879940
1-(6-chloro-3-pyridinyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869841
2-(4-chloro-3-fluorophenyl)-1-(6-chloro-3-pyridinyl)ethanone
CID 114012626
6-chloro-N-[2-(hydroxymethyl)phenyl]pyridine-3-carboxamide
CID 60655184
1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione
CID 90363391
6-chloro-N-[[2-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 110902455
6-chloropyridine-3-carboxylate
CID 6933309
6-chloro-N-methyl-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 60631168
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile?
The IUPAC name of 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile (CID 24723333) is 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile is N#Cc1ccccc1CC(=O)c1ccc(Cl)nc1.
What is the InChIKey of 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile?
The InChIKey is KOERSPONWRFUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O/c15-14-6-5-12(9-17-14)13(18)7-10-3-1-2-4-11(10)8-16/h1-6,9H,7H2.
What are the key properties of 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile?
2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile has a molecular weight of 256.69 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 24723333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).