4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile

C13H6ClFN2O — CID 175517371

IUPAC4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(=O)c2cccc(Cl)n2)c(F)c1
InChIInChI=1S/C13H6ClFN2O/c14-12-3-1-2-11(17-12)13(18)9-5-4-8(7-16)6-10(9)15/h1-6H
InChIKeyIBWMOSUGRMAIRT-UHFFFAOYSA-N
MW260.66 g/mol
LogP2.98
Rot. Bonds2

About 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile

4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile (PubChem CID 175517371) has the molecular formula C13H6ClFN2O and a molecular weight of 260.66 g/mol. Its IUPAC name is 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile
PubChem CID175517371
Molecular FormulaC13H6ClFN2O
Molecular Weight260.66 g/mol
Exact Mass260.02
IUPAC Name4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(=O)c2cccc(Cl)n2)c(F)c1
InChIInChI=1S/C13H6ClFN2O/c14-12-3-1-2-11(17-12)13(18)9-5-4-8(7-16)6-10(9)15/h1-6H
InChIKeyIBWMOSUGRMAIRT-UHFFFAOYSA-N
XLogP2.98
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.66
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile (CID 175517371) is 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile is N#Cc1ccc(C(=O)c2cccc(Cl)n2)c(F)c1.
What is the InChIKey of 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile?
The InChIKey is IBWMOSUGRMAIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O/c14-12-3-1-2-11(17-12)13(18)9-5-4-8(7-16)6-10(9)15/h1-6H.
What are the key properties of 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile?
4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile has a molecular weight of 260.66 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyridine-2-carbonyl)-3-fluorobenzonitrile is sourced from PubChem (CID 175517371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).